REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qyy_1_G DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR NLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRAELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNNL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.063 56.048 0.025 0.000 1.023 1 H CB 0.000 29.778 29.762 0.026 0.000 1.292 2 P HA 0.035 nan 4.420 nan 0.000 0.251 2 P C -0.140 177.154 177.300 -0.011 0.000 1.154 2 P CA 1.342 64.422 63.100 -0.034 0.000 0.805 2 P CB 0.259 31.901 31.700 -0.097 0.000 0.759 3 I N 0.408 120.985 120.570 0.011 0.000 5.422 3 I HA 0.015 4.185 4.170 0.000 0.000 0.352 3 I C -0.179 175.943 176.117 0.009 0.000 1.144 3 I CA 0.236 61.541 61.300 0.008 0.000 1.603 3 I CB 0.511 38.522 38.000 0.017 0.000 1.902 3 I HN 0.274 nan 8.210 nan 0.000 0.651 4 c N 0.896 119.508 118.600 0.021 0.000 2.779 4 c HA 0.585 5.155 4.570 0.000 0.000 0.314 4 c C 0.332 174.439 174.090 0.029 0.000 1.231 4 c CA -0.561 55.780 56.329 0.020 0.000 1.652 4 c CB 1.762 44.286 42.510 0.024 0.000 2.198 4 c HN 0.216 nan 8.230 nan 0.000 0.483 5 E N 0.331 120.544 120.200 0.022 0.000 2.408 5 E HA 0.416 4.766 4.350 0.000 0.000 0.259 5 E C -0.676 175.952 176.600 0.046 0.000 1.110 5 E CA 0.023 56.439 56.400 0.025 0.000 0.929 5 E CB 0.499 30.204 29.700 0.008 0.000 0.971 5 E HN 0.449 nan 8.360 nan 0.000 0.438 6 V N 3.027 122.973 119.914 0.053 0.000 2.637 6 V HA 0.121 4.241 4.120 0.000 0.000 0.296 6 V C -0.491 175.625 176.094 0.036 0.000 1.118 6 V CA -0.193 62.142 62.300 0.059 0.000 1.230 6 V CB 0.005 31.888 31.823 0.101 0.000 1.360 6 V HN 0.690 nan 8.190 nan 0.000 0.620 7 S N 0.439 116.157 115.700 0.030 0.000 2.571 7 S HA 0.208 4.678 4.470 0.000 0.000 0.297 7 S C 0.773 175.358 174.600 -0.025 0.000 1.234 7 S CA -0.256 57.952 58.200 0.013 0.000 1.120 7 S CB 1.116 64.331 63.200 0.026 0.000 0.923 7 S HN 0.506 nan 8.310 nan 0.000 0.504 8 K N 2.696 123.061 120.400 -0.060 0.000 2.057 8 K HA 0.405 4.725 4.320 0.000 0.000 0.197 8 K C 0.296 176.729 176.600 -0.279 0.000 1.055 8 K CA 0.357 56.556 56.287 -0.146 0.000 1.028 8 K CB -0.710 31.729 32.500 -0.103 0.000 1.289 8 K HN 0.734 nan 8.250 nan 0.000 0.462 9 V N -0.653 119.126 119.914 -0.224 0.000 3.494 9 V HA -0.116 4.004 4.120 0.000 0.000 0.500 9 V C -0.216 175.668 176.094 -0.349 0.000 0.682 9 V CA -0.376 61.802 62.300 -0.204 0.000 2.050 9 V CB -1.377 30.398 31.823 -0.080 0.000 2.483 9 V HN 0.974 nan 8.190 nan 0.000 0.507 10 A N 3.657 126.439 122.820 -0.065 0.000 2.049 10 A HA 0.138 4.458 4.320 0.000 0.000 0.263 10 A C 1.920 179.557 177.584 0.087 0.000 1.316 10 A CA 2.364 54.445 52.037 0.074 0.000 0.759 10 A CB -1.406 17.741 19.000 0.245 0.000 1.141 10 A HN 2.975 nan 8.150 nan 0.000 0.325 11 S N -0.998 114.691 115.700 -0.019 0.000 2.062 11 S HA -0.423 4.048 4.470 0.000 0.000 0.214 11 S C 0.876 175.463 174.600 -0.022 0.000 1.117 11 S CA 2.855 61.052 58.200 -0.005 0.000 1.732 11 S CB -2.272 60.955 63.200 0.046 0.000 2.356 11 S HN 2.573 nan 8.310 nan 0.000 0.584 12 H N 3.421 122.495 119.070 0.007 0.000 2.307 12 H HA 0.663 5.219 4.556 0.000 0.000 0.349 12 H C 0.559 175.891 175.328 0.007 0.000 1.754 12 H CA 0.214 56.267 56.048 0.008 0.000 1.431 12 H CB 0.254 30.022 29.762 0.010 0.000 1.666 12 H HN 1.118 nan 8.280 nan 0.000 0.582 13 L N -1.295 119.925 121.223 -0.005 0.000 2.710 13 L HA 0.412 4.752 4.340 0.000 0.000 0.262 13 L C -0.707 176.233 176.870 0.116 0.000 0.940 13 L CA -0.683 54.126 54.840 -0.052 0.000 0.944 13 L CB 0.599 42.618 42.059 -0.067 0.000 1.348 13 L HN 0.883 nan 8.230 nan 0.000 0.425 14 E N 2.135 122.427 120.200 0.153 0.000 2.259 14 E HA 0.625 4.976 4.350 0.000 0.000 0.281 14 E C -1.189 175.479 176.600 0.113 0.000 1.027 14 E CA -0.563 55.932 56.400 0.159 0.000 0.838 14 E CB 1.820 31.643 29.700 0.204 0.000 1.066 14 E HN 0.589 nan 8.360 nan 0.000 0.401 15 V N 4.892 124.871 119.914 0.108 0.000 2.448 15 V HA 0.205 4.325 4.120 0.000 0.000 0.295 15 V C -0.271 175.913 176.094 0.151 0.000 1.025 15 V CA -0.981 61.370 62.300 0.086 0.000 0.859 15 V CB 1.497 33.334 31.823 0.024 0.000 0.988 15 V HN 0.605 nan 8.190 nan 0.000 0.431 16 N N 3.397 122.161 118.700 0.107 0.000 2.609 16 N HA 0.237 4.977 4.740 0.000 0.000 0.234 16 N C -0.039 175.492 175.510 0.036 0.000 1.001 16 N CA -0.371 52.726 53.050 0.079 0.000 0.926 16 N CB 0.949 39.427 38.487 -0.015 0.000 1.130 16 N HN 0.664 nan 8.380 nan 0.000 0.510 17 c N 1.631 120.257 118.600 0.043 0.000 2.589 17 c HA 0.295 4.866 4.570 0.000 0.000 0.307 17 c C 0.037 174.120 174.090 -0.011 0.000 1.328 17 c CA -0.729 55.604 56.329 0.006 0.000 1.742 17 c CB -1.703 40.802 42.510 -0.009 0.000 2.037 17 c HN 0.558 nan 8.230 nan 0.000 0.592 18 D N 1.813 122.205 120.400 -0.014 0.000 2.424 18 D HA 0.068 4.708 4.640 0.000 0.000 0.244 18 D C 0.444 176.720 176.300 -0.041 0.000 1.134 18 D CA 0.669 54.648 54.000 -0.035 0.000 0.881 18 D CB 0.376 41.142 40.800 -0.057 0.000 1.191 18 D HN 0.232 nan 8.370 nan 0.000 0.445 19 K N 1.564 121.936 120.400 -0.047 0.000 3.689 19 K HA -0.254 4.066 4.320 0.000 0.000 0.276 19 K C -0.069 176.510 176.600 -0.035 0.000 0.932 19 K CA 0.335 56.596 56.287 -0.044 0.000 0.758 19 K CB -0.422 32.052 32.500 -0.044 0.000 1.500 19 K HN 0.279 nan 8.250 nan 0.000 0.448 20 R N 0.626 121.106 120.500 -0.034 0.000 2.629 20 R HA 0.152 4.492 4.340 0.000 0.000 0.408 20 R C -0.113 176.173 176.300 -0.024 0.000 1.057 20 R CA -0.371 55.715 56.100 -0.024 0.000 1.119 20 R CB 0.191 30.480 30.300 -0.018 0.000 1.403 20 R HN 0.355 nan 8.270 nan 0.000 0.576 21 N N 0.712 119.393 118.700 -0.032 0.000 2.710 21 N HA -0.229 4.511 4.740 0.000 0.000 0.249 21 N C -0.891 174.602 175.510 -0.028 0.000 1.059 21 N CA 0.796 53.828 53.050 -0.031 0.000 0.720 21 N CB -0.994 37.484 38.487 -0.016 0.000 0.983 21 N HN 0.303 nan 8.380 nan 0.000 0.544 22 L N 0.913 122.115 121.223 -0.036 0.000 2.313 22 L HA 0.134 4.474 4.340 0.000 0.000 0.282 22 L C 1.916 178.763 176.870 -0.039 0.000 1.092 22 L CA 0.030 54.856 54.840 -0.024 0.000 0.831 22 L CB 0.948 42.995 42.059 -0.020 0.000 1.159 22 L HN 0.171 nan 8.230 nan 0.000 0.442 23 T N -0.643 113.903 114.554 -0.014 0.000 3.107 23 T HA 0.519 4.869 4.350 0.000 0.000 0.249 23 T C 0.387 175.108 174.700 0.034 0.000 1.096 23 T CA 0.277 62.368 62.100 -0.015 0.000 1.012 23 T CB 0.339 69.221 68.868 0.023 0.000 0.977 23 T HN 0.619 nan 8.240 nan 0.000 0.527 24 A N 0.392 123.245 122.820 0.055 0.000 2.564 24 A HA 0.646 4.966 4.320 0.000 0.000 0.291 24 A C -1.464 176.197 177.584 0.127 0.000 1.102 24 A CA -1.059 51.047 52.037 0.115 0.000 0.660 24 A CB 0.216 19.269 19.000 0.087 0.000 1.283 24 A HN 0.295 nan 8.150 nan 0.000 0.430 25 L N 1.406 122.748 121.223 0.198 0.000 2.559 25 L HA 0.348 4.688 4.340 0.000 0.000 0.274 25 L C -2.102 174.822 176.870 0.089 0.000 1.205 25 L CA -0.690 54.255 54.840 0.176 0.000 0.907 25 L CB -0.066 42.120 42.059 0.212 0.000 1.153 25 L HN 0.409 nan 8.230 nan 0.000 0.490 26 P HA 0.125 nan 4.420 nan 0.000 0.261 26 P C -2.468 174.869 177.300 0.061 0.000 1.203 26 P CA -0.623 62.502 63.100 0.043 0.000 0.767 26 P CB -0.003 31.710 31.700 0.022 0.000 0.785 27 P HA 0.108 nan 4.420 nan 0.000 0.271 27 P C -0.844 176.506 177.300 0.084 0.000 1.216 27 P CA 0.456 63.602 63.100 0.077 0.000 0.771 27 P CB 0.373 32.107 31.700 0.057 0.000 0.864 28 D N 0.940 121.408 120.400 0.113 0.000 4.494 28 D HA -0.137 4.503 4.640 0.000 0.000 0.243 28 D C -1.046 175.337 176.300 0.138 0.000 1.082 28 D CA 0.558 54.632 54.000 0.123 0.000 1.170 28 D CB -0.987 39.869 40.800 0.094 0.000 0.792 28 D HN 0.157 nan 8.370 nan 0.000 0.376 29 L N 2.775 124.109 121.223 0.186 0.000 2.493 29 L HA 0.448 4.788 4.340 0.000 0.000 0.265 29 L C -2.324 174.684 176.870 0.230 0.000 0.954 29 L CA -1.400 53.527 54.840 0.145 0.000 0.844 29 L CB 2.083 44.138 42.059 -0.006 0.000 1.302 29 L HN -0.096 nan 8.230 nan 0.000 0.405 30 P HA -0.080 nan 4.420 nan 0.000 0.257 30 P C -0.101 177.340 177.300 0.235 0.000 1.144 30 P CA 0.517 63.656 63.100 0.065 0.000 0.761 30 P CB 0.292 31.971 31.700 -0.035 0.000 0.734 31 K N 2.356 122.842 120.400 0.144 0.000 2.555 31 K HA -0.100 4.220 4.320 0.000 0.000 0.193 31 K C 0.689 177.329 176.600 0.067 0.000 1.032 31 K CA 0.896 57.216 56.287 0.055 0.000 1.004 31 K CB 0.013 32.461 32.500 -0.086 0.000 0.804 31 K HN 0.578 nan 8.250 nan 0.000 0.496 32 D N -0.519 119.937 120.400 0.094 0.000 2.623 32 D HA -0.002 4.639 4.640 0.000 0.000 0.252 32 D C -0.336 176.022 176.300 0.096 0.000 1.294 32 D CA -0.286 53.757 54.000 0.072 0.000 0.824 32 D CB -0.034 40.781 40.800 0.024 0.000 1.070 32 D HN -0.279 nan 8.370 nan 0.000 0.487 33 T N 0.164 114.811 114.554 0.155 0.000 2.932 33 T HA 0.210 4.560 4.350 0.000 0.000 0.312 33 T C 1.528 176.281 174.700 0.090 0.000 1.071 33 T CA 0.851 63.010 62.100 0.098 0.000 1.128 33 T CB 1.505 70.402 68.868 0.048 0.000 0.984 33 T HN 0.376 nan 8.240 nan 0.000 0.549 34 T N -0.929 113.667 114.554 0.071 0.000 2.955 34 T HA 0.359 4.709 4.350 0.000 0.000 0.251 34 T C 0.369 175.074 174.700 0.009 0.000 1.002 34 T CA -0.130 62.005 62.100 0.058 0.000 0.970 34 T CB 0.134 69.057 68.868 0.092 0.000 1.091 34 T HN 0.505 nan 8.240 nan 0.000 0.495 35 I N 2.243 122.806 120.570 -0.011 0.000 2.503 35 I HA 0.470 4.640 4.170 0.000 0.000 0.282 35 I C -1.684 174.328 176.117 -0.176 0.000 1.059 35 I CA -1.124 60.112 61.300 -0.106 0.000 1.081 35 I CB 2.318 40.265 38.000 -0.088 0.000 1.210 35 I HN 0.087 nan 8.210 nan 0.000 0.450 36 L N 6.810 127.893 121.223 -0.233 0.000 2.287 36 L HA 0.482 4.822 4.340 0.000 0.000 0.287 36 L C -0.698 175.987 176.870 -0.308 0.000 1.022 36 L CA -0.029 54.682 54.840 -0.216 0.000 0.814 36 L CB 0.533 42.488 42.059 -0.174 0.000 1.217 36 L HN 0.407 nan 8.230 nan 0.000 0.420 37 H N 7.508 126.538 119.070 -0.067 0.000 2.623 37 H HA 0.347 4.903 4.556 -0.000 0.000 0.299 37 H C -0.169 175.104 175.328 -0.092 0.000 1.052 37 H CA -0.228 55.778 56.048 -0.071 0.000 1.231 37 H CB 1.506 31.238 29.762 -0.050 0.000 1.389 37 H HN 0.639 nan 8.280 nan 0.000 0.469 38 L N 2.284 123.487 121.223 -0.033 0.000 3.110 38 L HA 0.154 4.494 4.340 0.000 0.000 0.266 38 L C 0.435 177.251 176.870 -0.090 0.000 1.257 38 L CA -0.091 54.692 54.840 -0.094 0.000 1.038 38 L CB 0.292 42.223 42.059 -0.213 0.000 1.395 38 L HN 0.280 nan 8.230 nan 0.000 0.566 39 S N 0.340 116.018 115.700 -0.036 0.000 2.584 39 S HA 0.100 4.570 4.470 0.000 0.000 0.270 39 S C 0.616 175.181 174.600 -0.058 0.000 1.346 39 S CA -0.435 57.740 58.200 -0.042 0.000 1.018 39 S CB 0.640 63.832 63.200 -0.013 0.000 0.899 39 S HN 0.308 nan 8.310 nan 0.000 0.542 40 E N 0.771 120.932 120.200 -0.064 0.000 2.320 40 E HA -0.193 4.157 4.350 0.000 0.000 0.234 40 E C -0.666 175.886 176.600 -0.080 0.000 1.183 40 E CA 0.517 56.876 56.400 -0.069 0.000 0.713 40 E CB -1.579 28.084 29.700 -0.063 0.000 1.226 40 E HN 0.540 nan 8.360 nan 0.000 0.382 41 N N -0.219 118.418 118.700 -0.104 0.000 2.629 41 N HA 0.475 5.215 4.740 0.000 0.000 0.279 41 N C 0.165 175.555 175.510 -0.200 0.000 1.344 41 N CA -0.679 52.295 53.050 -0.125 0.000 0.789 41 N CB 0.977 39.395 38.487 -0.115 0.000 1.508 41 N HN -0.016 nan 8.380 nan 0.000 0.516 42 L N 2.044 123.106 121.223 -0.269 0.000 2.701 42 L HA 0.398 4.738 4.340 0.000 0.000 0.237 42 L C -0.018 176.500 176.870 -0.586 0.000 1.204 42 L CA -0.064 54.431 54.840 -0.576 0.000 1.109 42 L CB -0.030 41.666 42.059 -0.605 0.000 1.409 42 L HN 0.223 nan 8.230 nan 0.000 0.428 43 L N 0.541 121.557 121.223 -0.345 0.000 2.648 43 L HA 0.131 4.471 4.340 0.000 0.000 0.238 43 L C 1.008 177.840 176.870 -0.063 0.000 1.316 43 L CA -0.300 54.462 54.840 -0.130 0.000 1.241 43 L CB -0.585 41.441 42.059 -0.054 0.000 1.499 43 L HN 0.444 nan 8.230 nan 0.000 0.411 44 Y N -0.497 119.836 120.300 0.056 0.000 2.264 44 Y HA -0.263 4.287 4.550 -0.001 0.000 0.282 44 Y C 1.530 177.471 175.900 0.069 0.000 1.204 44 Y CA 1.071 59.202 58.100 0.051 0.000 1.228 44 Y CB -0.022 38.462 38.460 0.040 0.000 0.971 44 Y HN 0.393 nan 8.280 nan 0.000 0.538 45 T N -0.976 113.710 114.554 0.219 0.000 2.993 45 T HA 0.475 4.825 4.350 0.000 0.000 0.312 45 T C -1.783 173.065 174.700 0.246 0.000 1.115 45 T CA -0.607 61.607 62.100 0.190 0.000 1.027 45 T CB 0.823 69.779 68.868 0.147 0.000 1.116 45 T HN -0.055 nan 8.240 nan 0.000 0.464 46 F N 2.360 122.330 119.950 0.033 0.000 2.613 46 F HA 0.746 5.272 4.527 -0.001 0.000 0.314 46 F C -0.602 175.211 175.800 0.022 0.000 1.075 46 F CA -0.706 57.306 58.000 0.021 0.000 0.945 46 F CB 2.421 41.428 39.000 0.011 0.000 1.310 46 F HN 0.434 nan 8.300 nan 0.000 0.467 47 S N 5.160 120.398 115.700 -0.771 0.000 2.718 47 S HA 0.380 4.850 4.470 0.000 0.000 0.294 47 S C 0.876 175.129 174.600 -0.577 0.000 1.157 47 S CA -0.653 57.260 58.200 -0.478 0.000 1.121 47 S CB 0.356 63.358 63.200 -0.330 0.000 1.015 47 S HN 0.772 nan 8.310 nan 0.000 0.479 48 L N 3.630 124.738 121.223 -0.190 0.000 2.089 48 L HA -0.192 4.148 4.340 0.000 0.000 0.213 48 L C 2.864 179.697 176.870 -0.060 0.000 1.079 48 L CA 1.868 56.695 54.840 -0.023 0.000 0.758 48 L CB -0.837 41.261 42.059 0.064 0.000 0.891 48 L HN 0.827 nan 8.230 nan 0.000 0.433 49 A N 0.347 123.114 122.820 -0.088 0.000 1.903 49 A HA -0.290 4.030 4.320 0.000 0.000 0.219 49 A C 2.220 179.772 177.584 -0.054 0.000 1.191 49 A CA 2.527 54.529 52.037 -0.058 0.000 0.638 49 A CB -1.168 17.795 19.000 -0.063 0.000 0.823 49 A HN 0.562 nan 8.150 nan 0.000 0.451 50 T N -2.171 112.310 114.554 -0.122 0.000 3.219 50 T HA 0.157 4.507 4.350 0.000 0.000 0.264 50 T C 1.152 175.889 174.700 0.062 0.000 1.178 50 T CA 1.080 63.141 62.100 -0.065 0.000 1.057 50 T CB -0.440 68.345 68.868 -0.138 0.000 0.919 50 T HN 0.350 nan 8.240 nan 0.000 0.545 51 L N -0.883 120.395 121.223 0.091 0.000 2.590 51 L HA 0.364 4.704 4.340 0.000 0.000 0.227 51 L C 2.599 179.607 176.870 0.230 0.000 1.099 51 L CA -0.109 54.880 54.840 0.249 0.000 0.872 51 L CB -0.353 41.829 42.059 0.205 0.000 1.088 51 L HN 0.257 nan 8.230 nan 0.000 0.479 52 M N 0.759 120.414 119.600 0.091 0.000 2.124 52 M HA -0.257 4.223 4.480 0.000 0.000 0.253 52 M C -0.499 175.779 176.300 -0.036 0.000 1.077 52 M CA 2.484 57.800 55.300 0.027 0.000 1.085 52 M CB -1.184 31.413 32.600 -0.005 0.000 1.320 52 M HN 0.101 nan 8.290 nan 0.000 0.404 53 P HA -0.128 nan 4.420 nan 0.000 0.228 53 P C -0.536 176.385 177.300 -0.631 0.000 1.151 53 P CA 1.188 64.037 63.100 -0.419 0.000 0.770 53 P CB -0.150 31.200 31.700 -0.584 0.000 0.786 54 Y N -0.624 119.684 120.300 0.013 0.000 2.921 54 Y HA 0.156 4.706 4.550 -0.000 0.000 0.346 54 Y C 1.754 177.661 175.900 0.012 0.000 1.182 54 Y CA -0.457 57.651 58.100 0.014 0.000 1.319 54 Y CB -0.681 37.792 38.460 0.022 0.000 1.403 54 Y HN -0.087 nan 8.280 nan 0.000 0.554 55 T N -2.544 112.029 114.554 0.033 0.000 2.996 55 T HA -0.155 4.195 4.350 0.000 0.000 0.271 55 T C 1.532 176.261 174.700 0.049 0.000 1.126 55 T CA 1.188 63.306 62.100 0.030 0.000 1.103 55 T CB -0.002 68.863 68.868 -0.004 0.000 0.870 55 T HN 0.506 nan 8.240 nan 0.000 0.528 56 R N -0.347 120.196 120.500 0.073 0.000 2.362 56 R HA 0.355 4.695 4.340 0.000 0.000 0.227 56 R C -0.163 176.180 176.300 0.072 0.000 0.905 56 R CA -0.420 55.719 56.100 0.066 0.000 1.067 56 R CB 0.015 30.355 30.300 0.067 0.000 1.078 56 R HN 0.304 nan 8.270 nan 0.000 0.516 57 L N 2.083 123.362 121.223 0.094 0.000 2.565 57 L HA 0.001 4.341 4.340 0.000 0.000 0.275 57 L C 1.163 178.056 176.870 0.039 0.000 1.137 57 L CA 0.908 55.791 54.840 0.071 0.000 0.915 57 L CB 0.945 43.065 42.059 0.101 0.000 1.232 57 L HN 0.071 nan 8.230 nan 0.000 0.473 58 T N 0.849 115.412 114.554 0.016 0.000 3.010 58 T HA 0.192 4.543 4.350 0.000 0.000 0.257 58 T C 0.467 175.159 174.700 -0.013 0.000 1.020 58 T CA -0.117 61.985 62.100 0.004 0.000 0.938 58 T CB 0.038 68.906 68.868 0.000 0.000 1.049 58 T HN 0.550 nan 8.240 nan 0.000 0.522 59 Q N 0.338 120.116 119.800 -0.035 0.000 2.281 59 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 59 Q C -2.502 173.432 176.000 -0.110 0.000 0.989 59 Q CA -0.923 54.840 55.803 -0.065 0.000 0.852 59 Q CB 2.136 30.824 28.738 -0.083 0.000 1.337 59 Q HN 0.319 nan 8.270 nan 0.000 0.418 60 L N 3.812 124.978 121.223 -0.095 0.000 2.410 60 L HA 0.576 4.916 4.340 0.000 0.000 0.270 60 L C -1.698 175.099 176.870 -0.122 0.000 0.983 60 L CA -0.101 54.667 54.840 -0.121 0.000 0.822 60 L CB 2.028 44.050 42.059 -0.062 0.000 1.285 60 L HN 0.648 nan 8.230 nan 0.000 0.409 61 N N 6.347 124.953 118.700 -0.156 0.000 2.511 61 N HA 0.354 5.094 4.740 0.000 0.000 0.249 61 N C -0.248 175.191 175.510 -0.117 0.000 0.971 61 N CA -0.310 52.686 53.050 -0.091 0.000 0.938 61 N CB 1.620 40.103 38.487 -0.006 0.000 1.131 61 N HN 0.636 nan 8.380 nan 0.000 0.505 62 L N 1.212 122.360 121.223 -0.125 0.000 2.818 62 L HA 0.102 4.442 4.340 0.000 0.000 0.243 62 L C 0.477 177.291 176.870 -0.093 0.000 1.185 62 L CA -0.277 54.454 54.840 -0.182 0.000 0.988 62 L CB -0.175 41.743 42.059 -0.235 0.000 1.292 62 L HN 0.486 nan 8.230 nan 0.000 0.519 63 D N 0.887 121.265 120.400 -0.038 0.000 2.382 63 D HA -0.026 4.614 4.640 0.000 0.000 0.240 63 D C 0.219 176.521 176.300 0.005 0.000 1.146 63 D CA -0.403 53.605 54.000 0.014 0.000 0.897 63 D CB 0.556 41.386 40.800 0.049 0.000 1.197 63 D HN 0.032 nan 8.370 nan 0.000 0.432 64 R N -0.117 120.412 120.500 0.048 0.000 3.333 64 R HA -0.149 4.191 4.340 0.000 0.000 0.256 64 R C -0.025 176.259 176.300 -0.028 0.000 1.010 64 R CA 0.753 56.862 56.100 0.016 0.000 0.680 64 R CB -2.044 28.235 30.300 -0.034 0.000 1.102 64 R HN 0.598 nan 8.270 nan 0.000 0.440 65 A N 0.540 123.341 122.820 -0.032 0.000 2.606 65 A HA 0.192 4.512 4.320 0.000 0.000 0.290 65 A C 0.652 178.184 177.584 -0.086 0.000 1.174 65 A CA -0.081 51.903 52.037 -0.089 0.000 0.958 65 A CB 0.334 19.260 19.000 -0.123 0.000 1.194 65 A HN 0.419 nan 8.150 nan 0.000 0.526 66 E N -1.526 118.675 120.200 0.001 0.000 3.170 66 E HA -0.230 4.120 4.350 0.000 0.000 0.284 66 E C -0.157 176.528 176.600 0.143 0.000 0.967 66 E CA 0.533 56.993 56.400 0.100 0.000 0.919 66 E CB -1.875 27.908 29.700 0.138 0.000 1.469 66 E HN 0.498 nan 8.360 nan 0.000 0.444 67 L N 2.051 123.320 121.223 0.077 0.000 2.654 67 L HA -0.027 4.313 4.340 0.000 0.000 0.271 67 L C 1.860 178.792 176.870 0.103 0.000 1.169 67 L CA 1.908 56.802 54.840 0.090 0.000 0.947 67 L CB 0.565 42.654 42.059 0.051 0.000 1.232 67 L HN 0.254 nan 8.230 nan 0.000 0.486 68 T N 0.732 115.358 114.554 0.120 0.000 2.990 68 T HA 0.175 4.525 4.350 0.000 0.000 0.249 68 T C 0.621 175.366 174.700 0.075 0.000 1.039 68 T CA -0.162 61.992 62.100 0.090 0.000 1.036 68 T CB 0.123 69.041 68.868 0.084 0.000 0.994 68 T HN 0.423 nan 8.240 nan 0.000 0.489 69 K N 0.518 120.972 120.400 0.090 0.000 2.535 69 K HA 0.546 4.866 4.320 0.000 0.000 0.250 69 K C -2.221 174.438 176.600 0.098 0.000 0.948 69 K CA -1.000 55.333 56.287 0.078 0.000 0.796 69 K CB 2.033 34.572 32.500 0.064 0.000 1.216 69 K HN 0.134 nan 8.250 nan 0.000 0.432 70 L N 4.659 125.935 121.223 0.089 0.000 2.313 70 L HA 0.329 4.669 4.340 0.000 0.000 0.273 70 L C -0.717 176.198 176.870 0.074 0.000 1.028 70 L CA -0.009 54.900 54.840 0.115 0.000 0.871 70 L CB 1.248 43.378 42.059 0.119 0.000 1.242 70 L HN 0.624 nan 8.230 nan 0.000 0.434 71 Q N 3.029 122.860 119.800 0.051 0.000 2.255 71 Q HA 0.234 4.574 4.340 0.000 0.000 0.280 71 Q C -0.715 175.293 176.000 0.014 0.000 1.068 71 Q CA 0.080 55.893 55.803 0.017 0.000 0.911 71 Q CB 1.173 29.903 28.738 -0.013 0.000 1.157 71 Q HN 0.487 nan 8.270 nan 0.000 0.380 72 V N 4.862 124.785 119.914 0.016 0.000 2.311 72 V HA 0.162 4.283 4.120 0.000 0.000 0.275 72 V C -0.058 176.039 176.094 0.004 0.000 1.022 72 V CA -0.156 62.154 62.300 0.017 0.000 0.830 72 V CB 0.918 32.754 31.823 0.022 0.000 1.012 72 V HN 0.803 nan 8.190 nan 0.000 0.452 73 D N 2.825 123.223 120.400 -0.003 0.000 2.730 73 D HA 0.377 5.017 4.640 0.000 0.000 0.202 73 D C 1.387 177.686 176.300 -0.002 0.000 1.283 73 D CA 0.409 54.405 54.000 -0.007 0.000 1.159 73 D CB 0.189 40.977 40.800 -0.020 0.000 1.167 73 D HN 0.486 nan 8.370 nan 0.000 0.557 74 G N -0.050 108.746 108.800 -0.006 0.000 3.674 74 G HA2 -0.115 3.845 3.960 0.000 0.000 0.537 74 G HA3 -0.115 3.845 3.960 0.000 0.000 0.537 74 G C -0.180 174.724 174.900 0.006 0.000 0.871 74 G CA 1.204 46.303 45.100 -0.001 0.000 0.835 74 G HN 0.418 nan 8.290 nan 0.000 1.312 75 T N -0.469 114.092 114.554 0.011 0.000 3.159 75 T HA 0.447 4.797 4.350 0.000 0.000 0.343 75 T C -0.417 174.298 174.700 0.025 0.000 1.364 75 T CA -0.580 61.530 62.100 0.016 0.000 1.102 75 T CB 1.386 70.260 68.868 0.011 0.000 1.263 75 T HN 0.430 nan 8.240 nan 0.000 0.477 76 L N 3.840 125.082 121.223 0.032 0.000 2.709 76 L HA 0.303 4.643 4.340 0.000 0.000 0.236 76 L C -1.376 175.512 176.870 0.031 0.000 1.266 76 L CA -1.949 52.916 54.840 0.041 0.000 0.987 76 L CB 0.714 42.806 42.059 0.055 0.000 1.306 76 L HN 0.424 nan 8.230 nan 0.000 0.467 77 P HA -0.220 nan 4.420 nan 0.000 0.222 77 P C 1.067 178.377 177.300 0.017 0.000 1.139 77 P CA 1.240 64.350 63.100 0.017 0.000 0.790 77 P CB 0.705 32.412 31.700 0.012 0.000 0.757 78 V N -1.731 118.196 119.914 0.023 0.000 3.432 78 V HA 0.199 4.319 4.120 0.000 0.000 0.298 78 V C 0.572 176.679 176.094 0.022 0.000 1.464 78 V CA -0.490 61.822 62.300 0.021 0.000 1.046 78 V CB -0.032 31.805 31.823 0.022 0.000 0.887 78 V HN -0.104 nan 8.190 nan 0.000 0.441 79 L N 1.411 122.650 121.223 0.026 0.000 2.462 79 L HA 0.518 4.858 4.340 0.000 0.000 0.272 79 L C 1.257 178.137 176.870 0.018 0.000 1.166 79 L CA 1.544 56.398 54.840 0.024 0.000 0.880 79 L CB 1.164 43.243 42.059 0.033 0.000 1.142 79 L HN 0.091 nan 8.230 nan 0.000 0.473 80 G N 2.713 111.520 108.800 0.012 0.000 2.944 80 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 80 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 80 G C 0.182 175.091 174.900 0.014 0.000 1.100 80 G CA 0.206 45.313 45.100 0.012 0.000 0.780 80 G HN 0.562 nan 8.290 nan 0.000 0.539 81 T N 0.524 115.083 114.554 0.010 0.000 2.886 81 T HA 0.549 4.899 4.350 0.000 0.000 0.292 81 T C -1.836 172.867 174.700 0.006 0.000 1.012 81 T CA -0.312 61.797 62.100 0.013 0.000 0.982 81 T CB 2.374 71.246 68.868 0.006 0.000 1.018 81 T HN 0.086 nan 8.240 nan 0.000 0.451 82 L N 3.585 124.819 121.223 0.019 0.000 2.518 82 L HA 0.494 4.834 4.340 0.000 0.000 0.262 82 L C -1.383 175.499 176.870 0.020 0.000 0.982 82 L CA -0.481 54.367 54.840 0.013 0.000 0.873 82 L CB 1.368 43.441 42.059 0.024 0.000 1.198 82 L HN 0.508 nan 8.230 nan 0.000 0.427 83 D N 5.009 125.411 120.400 0.004 0.000 2.396 83 D HA 0.276 4.916 4.640 0.000 0.000 0.225 83 D C 0.172 176.474 176.300 0.004 0.000 1.121 83 D CA -0.042 53.967 54.000 0.014 0.000 0.853 83 D CB 1.005 41.812 40.800 0.010 0.000 1.043 83 D HN 0.681 nan 8.370 nan 0.000 0.500 84 L N 2.897 124.130 121.223 0.016 0.000 2.872 84 L HA 0.110 4.450 4.340 0.000 0.000 0.245 84 L C 0.972 177.857 176.870 0.025 0.000 1.211 84 L CA -0.374 54.474 54.840 0.013 0.000 1.013 84 L CB 0.079 42.148 42.059 0.017 0.000 1.326 84 L HN 0.257 nan 8.230 nan 0.000 0.525 85 S N -1.066 114.655 115.700 0.036 0.000 2.572 85 S HA 0.083 4.553 4.470 0.000 0.000 0.279 85 S C 0.529 175.190 174.600 0.102 0.000 1.341 85 S CA -0.209 58.011 58.200 0.032 0.000 1.043 85 S CB 0.224 63.452 63.200 0.046 0.000 0.887 85 S HN 0.462 nan 8.310 nan 0.000 0.516 86 H N 0.910 120.058 119.070 0.130 0.000 2.750 86 H HA -0.106 4.451 4.556 0.000 0.000 0.327 86 H C -0.307 175.054 175.328 0.056 0.000 1.199 86 H CA 0.825 56.931 56.048 0.096 0.000 1.149 86 H CB -1.925 27.846 29.762 0.015 0.000 1.543 86 H HN 0.715 nan 8.280 nan 0.000 0.427 87 N N 0.199 118.972 118.700 0.121 0.000 3.283 87 N HA 0.242 4.982 4.740 0.000 0.000 0.338 87 N C 0.443 176.003 175.510 0.084 0.000 1.517 87 N CA -0.619 52.486 53.050 0.090 0.000 0.733 87 N CB 0.848 39.372 38.487 0.061 0.000 1.797 87 N HN 0.269 nan 8.380 nan 0.000 0.637 88 Q N 0.815 120.661 119.800 0.077 0.000 2.233 88 Q HA 0.413 4.753 4.340 0.000 0.000 0.340 88 Q C -0.678 175.352 176.000 0.051 0.000 0.899 88 Q CA -0.105 55.738 55.803 0.067 0.000 1.139 88 Q CB 0.366 29.151 28.738 0.078 0.000 1.273 88 Q HN 0.271 nan 8.270 nan 0.000 0.431 89 L N 1.610 122.857 121.223 0.041 0.000 2.369 89 L HA 0.113 4.453 4.340 0.000 0.000 0.279 89 L C 1.240 178.120 176.870 0.016 0.000 1.108 89 L CA 0.093 54.952 54.840 0.030 0.000 0.852 89 L CB 0.592 42.667 42.059 0.026 0.000 1.169 89 L HN 0.275 nan 8.230 nan 0.000 0.452 90 Q N 1.275 121.085 119.800 0.015 0.000 2.403 90 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 90 Q C 0.253 176.253 176.000 -0.000 0.000 0.932 90 Q CA 0.128 55.935 55.803 0.006 0.000 0.945 90 Q CB 0.826 29.569 28.738 0.008 0.000 1.045 90 Q HN 0.585 nan 8.270 nan 0.000 0.511 91 S N 0.520 116.221 115.700 0.003 0.000 2.566 91 S HA 0.338 4.808 4.470 0.000 0.000 0.273 91 S C -1.351 173.249 174.600 0.000 0.000 1.157 91 S CA -0.791 57.409 58.200 -0.001 0.000 0.938 91 S CB 1.177 64.378 63.200 0.002 0.000 1.087 91 S HN 0.238 nan 8.310 nan 0.000 0.474 92 L N 5.904 127.123 121.223 -0.006 0.000 2.499 92 L HA 0.445 4.785 4.340 0.000 0.000 0.273 92 L C -2.346 174.526 176.870 0.003 0.000 1.195 92 L CA -0.505 54.332 54.840 -0.005 0.000 0.882 92 L CB -0.041 42.011 42.059 -0.013 0.000 1.133 92 L HN 0.440 nan 8.230 nan 0.000 0.483 93 P HA 0.213 nan 4.420 nan 0.000 0.275 93 P C -1.101 176.205 177.300 0.011 0.000 1.227 93 P CA -0.067 63.042 63.100 0.016 0.000 0.781 93 P CB 0.550 32.266 31.700 0.027 0.000 0.906 94 L N 3.988 125.217 121.223 0.011 0.000 2.268 94 L HA 0.237 4.577 4.340 0.000 0.000 0.289 94 L C 1.101 177.978 176.870 0.011 0.000 1.064 94 L CA -0.021 54.823 54.840 0.007 0.000 0.824 94 L CB 0.091 42.153 42.059 0.004 0.000 1.202 94 L HN 0.358 nan 8.230 nan 0.000 0.433 95 L N 2.035 123.265 121.223 0.011 0.000 2.609 95 L HA 0.201 4.541 4.340 0.000 0.000 0.230 95 L C 2.404 179.281 176.870 0.010 0.000 1.087 95 L CA 0.398 55.247 54.840 0.014 0.000 0.874 95 L CB -0.278 41.792 42.059 0.018 0.000 1.114 95 L HN 0.791 nan 8.230 nan 0.000 0.488 96 G N 1.705 110.508 108.800 0.005 0.000 2.663 96 G HA2 -0.358 3.602 3.960 0.000 0.000 0.222 96 G HA3 -0.358 3.602 3.960 0.000 0.000 0.222 96 G C 1.293 176.195 174.900 0.004 0.000 1.146 96 G CA 1.469 46.571 45.100 0.003 0.000 0.764 96 G HN 0.656 nan 8.290 nan 0.000 0.608 97 Q N -0.995 118.808 119.800 0.005 0.000 2.211 97 Q HA 0.400 4.740 4.340 0.000 0.000 0.231 97 Q C 0.851 176.855 176.000 0.007 0.000 0.865 97 Q CA 0.644 56.450 55.803 0.005 0.000 0.997 97 Q CB 0.562 29.302 28.738 0.003 0.000 1.101 97 Q HN 0.238 nan 8.270 nan 0.000 0.468 98 T N -0.488 114.072 114.554 0.011 0.000 3.010 98 T HA 0.266 4.616 4.350 0.000 0.000 0.253 98 T C 0.400 175.111 174.700 0.019 0.000 0.939 98 T CA -0.120 61.989 62.100 0.015 0.000 0.910 98 T CB 0.402 69.280 68.868 0.018 0.000 1.226 98 T HN 0.233 nan 8.240 nan 0.000 0.508 99 L N 2.902 124.135 121.223 0.018 0.000 2.999 99 L HA 0.294 4.634 4.340 0.000 0.000 0.263 99 L C -1.656 175.223 176.870 0.014 0.000 1.320 99 L CA -1.573 53.279 54.840 0.020 0.000 0.913 99 L CB 0.847 42.920 42.059 0.024 0.000 1.296 99 L HN -0.024 nan 8.230 nan 0.000 0.546 100 P HA -0.237 nan 4.420 nan 0.000 0.218 100 P C 1.178 178.482 177.300 0.007 0.000 1.146 100 P CA 1.476 64.581 63.100 0.007 0.000 0.820 100 P CB 0.444 32.148 31.700 0.007 0.000 0.778 101 A N -1.284 121.542 122.820 0.010 0.000 2.275 101 A HA 0.134 4.454 4.320 0.000 0.000 0.212 101 A C 0.996 178.586 177.584 0.010 0.000 1.201 101 A CA -0.293 51.749 52.037 0.009 0.000 0.843 101 A CB -0.891 18.116 19.000 0.011 0.000 0.873 101 A HN 0.144 nan 8.150 nan 0.000 0.492 102 L N 1.570 122.799 121.223 0.011 0.000 2.601 102 L HA 0.076 4.417 4.340 0.000 0.000 0.277 102 L C 1.622 178.497 176.870 0.009 0.000 1.219 102 L CA 1.634 56.481 54.840 0.013 0.000 0.915 102 L CB 0.659 42.727 42.059 0.015 0.000 1.160 102 L HN 0.443 nan 8.230 nan 0.000 0.494 103 T N 0.866 115.427 114.554 0.013 0.000 3.026 103 T HA 0.253 4.603 4.350 0.000 0.000 0.245 103 T C 0.456 175.166 174.700 0.016 0.000 1.004 103 T CA 0.031 62.138 62.100 0.011 0.000 1.069 103 T CB 0.089 68.965 68.868 0.013 0.000 1.005 103 T HN 0.212 nan 8.240 nan 0.000 0.472 104 V N 1.944 121.878 119.914 0.034 0.000 2.628 104 V HA 0.794 4.915 4.120 0.000 0.000 0.306 104 V C -1.243 174.893 176.094 0.070 0.000 1.045 104 V CA -0.975 61.365 62.300 0.065 0.000 0.905 104 V CB 1.803 33.694 31.823 0.113 0.000 0.997 104 V HN 0.489 nan 8.190 nan 0.000 0.436 105 L N 3.882 125.157 121.223 0.087 0.000 2.505 105 L HA 0.721 5.061 4.340 0.000 0.000 0.266 105 L C -1.592 175.368 176.870 0.149 0.000 0.954 105 L CA 0.018 54.907 54.840 0.081 0.000 0.852 105 L CB 2.078 44.154 42.059 0.028 0.000 1.282 105 L HN 0.687 nan 8.230 nan 0.000 0.403 106 D N 3.696 124.183 120.400 0.145 0.000 2.620 106 D HA 0.499 5.139 4.640 0.000 0.000 0.252 106 D C -0.986 175.352 176.300 0.065 0.000 1.207 106 D CA -0.111 53.986 54.000 0.163 0.000 0.884 106 D CB 2.074 42.957 40.800 0.139 0.000 1.262 106 D HN 0.286 nan 8.370 nan 0.000 0.552 107 V N 2.439 122.373 119.914 0.034 0.000 2.778 107 V HA 0.225 4.345 4.120 0.000 0.000 0.356 107 V C 0.626 176.685 176.094 -0.059 0.000 1.283 107 V CA -0.550 61.746 62.300 -0.007 0.000 1.247 107 V CB 0.226 32.043 31.823 -0.011 0.000 1.408 107 V HN 0.400 nan 8.190 nan 0.000 0.620 108 S N 0.573 116.229 115.700 -0.072 0.000 2.593 108 S HA 0.536 5.006 4.470 0.000 0.000 0.269 108 S C 0.233 174.705 174.600 -0.213 0.000 1.334 108 S CA -0.297 57.775 58.200 -0.214 0.000 1.015 108 S CB 0.022 63.133 63.200 -0.148 0.000 0.912 108 S HN 0.510 nan 8.310 nan 0.000 0.541 109 F N 0.999 120.791 119.950 -0.264 0.000 2.738 109 F HA -0.239 4.288 4.527 0.000 0.000 0.232 109 F C 0.713 176.417 175.800 -0.159 0.000 1.025 109 F CA 0.263 58.103 58.000 -0.268 0.000 0.895 109 F CB -1.564 37.101 39.000 -0.560 0.000 0.839 109 F HN 0.507 nan 8.300 nan 0.000 0.850 110 N N 0.258 118.940 118.700 -0.030 0.000 3.427 110 N HA 0.513 5.253 4.740 0.000 0.000 0.364 110 N C 0.380 175.888 175.510 -0.003 0.000 1.538 110 N CA -0.817 52.235 53.050 0.004 0.000 0.662 110 N CB 1.076 39.554 38.487 -0.015 0.000 1.881 110 N HN 0.237 nan 8.380 nan 0.000 0.634 111 R N 0.705 121.203 120.500 -0.004 0.000 2.816 111 R HA 0.426 4.766 4.340 0.000 0.000 0.382 111 R C -0.553 175.735 176.300 -0.020 0.000 1.140 111 R CA -0.191 55.905 56.100 -0.007 0.000 1.050 111 R CB 0.090 30.396 30.300 0.011 0.000 1.396 111 R HN 0.303 nan 8.270 nan 0.000 0.583 112 L N 0.898 122.098 121.223 -0.039 0.000 2.367 112 L HA 0.184 4.524 4.340 0.000 0.000 0.275 112 L C 1.057 177.898 176.870 -0.048 0.000 1.129 112 L CA 0.180 54.995 54.840 -0.042 0.000 0.839 112 L CB 1.167 43.193 42.059 -0.054 0.000 1.133 112 L HN 0.260 nan 8.230 nan 0.000 0.453 113 T N -2.804 111.727 114.554 -0.038 0.000 2.975 113 T HA 0.178 4.528 4.350 0.000 0.000 0.257 113 T C 0.378 175.055 174.700 -0.039 0.000 1.003 113 T CA 0.104 62.181 62.100 -0.039 0.000 0.932 113 T CB 0.388 69.239 68.868 -0.028 0.000 1.087 113 T HN 0.641 nan 8.240 nan 0.000 0.512 114 S N 0.408 116.086 115.700 -0.036 0.000 2.578 114 S HA 0.670 5.140 4.470 0.000 0.000 0.272 114 S C -1.727 172.855 174.600 -0.031 0.000 1.145 114 S CA -1.207 56.972 58.200 -0.034 0.000 0.835 114 S CB 1.035 64.219 63.200 -0.027 0.000 1.104 114 S HN 0.222 nan 8.310 nan 0.000 0.458 115 L N 1.232 122.437 121.223 -0.030 0.000 2.334 115 L HA 0.653 4.993 4.340 0.000 0.000 0.273 115 L C -2.333 174.524 176.870 -0.021 0.000 1.013 115 L CA -2.219 52.605 54.840 -0.027 0.000 0.816 115 L CB 1.443 43.484 42.059 -0.031 0.000 1.278 115 L HN 0.513 nan 8.230 nan 0.000 0.431 116 P HA 0.179 nan 4.420 nan 0.000 0.275 116 P C 0.654 177.946 177.300 -0.014 0.000 1.266 116 P CA -0.520 62.572 63.100 -0.014 0.000 0.793 116 P CB 0.810 32.503 31.700 -0.011 0.000 1.074 117 L N -0.254 120.962 121.223 -0.012 0.000 2.156 117 L HA 0.017 4.357 4.340 0.000 0.000 0.208 117 L C 1.767 178.630 176.870 -0.012 0.000 1.095 117 L CA 1.712 56.545 54.840 -0.012 0.000 0.770 117 L CB -0.635 41.418 42.059 -0.010 0.000 0.914 117 L HN 0.544 nan 8.230 nan 0.000 0.439 118 G N -2.127 106.666 108.800 -0.010 0.000 3.690 118 G HA2 0.279 4.239 3.960 0.000 0.000 0.283 118 G HA3 0.279 4.239 3.960 0.000 0.000 0.283 118 G C 1.388 176.282 174.900 -0.010 0.000 1.057 118 G CA 0.445 45.539 45.100 -0.010 0.000 0.821 118 G HN 0.286 nan 8.290 nan 0.000 0.526 119 A N 0.876 123.689 122.820 -0.012 0.000 1.957 119 A HA -0.192 4.128 4.320 0.000 0.000 0.224 119 A C 1.843 179.420 177.584 -0.012 0.000 1.287 119 A CA 1.682 53.711 52.037 -0.013 0.000 0.682 119 A CB -0.358 18.631 19.000 -0.018 0.000 0.833 119 A HN 0.508 nan 8.150 nan 0.000 0.482 120 L N -1.845 119.369 121.223 -0.015 0.000 2.965 120 L HA 0.233 4.573 4.340 0.000 0.000 0.254 120 L C 0.802 177.665 176.870 -0.012 0.000 1.220 120 L CA -0.480 54.352 54.840 -0.014 0.000 1.023 120 L CB 0.009 42.056 42.059 -0.021 0.000 1.355 120 L HN 0.291 nan 8.230 nan 0.000 0.545 121 R N 1.479 121.974 120.500 -0.010 0.000 2.446 121 R HA 0.260 4.600 4.340 0.000 0.000 0.325 121 R C 1.113 177.410 176.300 -0.006 0.000 0.997 121 R CA 1.197 57.292 56.100 -0.008 0.000 1.010 121 R CB 0.076 30.372 30.300 -0.007 0.000 0.946 121 R HN 0.399 nan 8.270 nan 0.000 0.422 122 G N 3.496 112.293 108.800 -0.006 0.000 2.195 122 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 122 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 122 G C 0.210 175.109 174.900 -0.003 0.000 0.990 122 G CA -0.149 44.949 45.100 -0.004 0.000 0.639 122 G HN 0.570 nan 8.290 nan 0.000 0.514 123 L N 2.436 123.656 121.223 -0.006 0.000 2.990 123 L HA 0.411 4.751 4.340 0.000 0.000 0.231 123 L C 2.035 178.900 176.870 -0.009 0.000 1.341 123 L CA 0.361 55.198 54.840 -0.006 0.000 1.208 123 L CB 0.127 42.182 42.059 -0.008 0.000 1.571 123 L HN 0.241 nan 8.230 nan 0.000 0.453 124 G N -0.762 108.034 108.800 -0.007 0.000 2.679 124 G HA2 -0.117 3.843 3.960 0.000 0.000 0.212 124 G HA3 -0.117 3.843 3.960 0.000 0.000 0.212 124 G C 1.214 176.109 174.900 -0.007 0.000 1.137 124 G CA 0.162 45.257 45.100 -0.008 0.000 0.787 124 G HN 0.337 nan 8.290 nan 0.000 0.534 125 E N -0.520 119.677 120.200 -0.005 0.000 2.472 125 E HA 0.134 4.484 4.350 0.000 0.000 0.196 125 E C 0.503 177.100 176.600 -0.005 0.000 1.033 125 E CA -0.536 55.862 56.400 -0.003 0.000 0.886 125 E CB 0.295 29.995 29.700 0.001 0.000 0.944 125 E HN 0.260 nan 8.360 nan 0.000 0.492 126 L N 1.671 122.888 121.223 -0.009 0.000 2.559 126 L HA -0.145 4.195 4.340 0.000 0.000 0.282 126 L C 1.120 177.977 176.870 -0.021 0.000 1.232 126 L CA 1.239 56.069 54.840 -0.016 0.000 0.885 126 L CB 0.392 42.436 42.059 -0.024 0.000 1.131 126 L HN 0.012 nan 8.230 nan 0.000 0.498 127 Q N 2.365 122.152 119.800 -0.023 0.000 2.143 127 Q HA 0.298 4.638 4.340 0.000 0.000 0.242 127 Q C -0.610 175.358 176.000 -0.052 0.000 0.790 127 Q CA -0.027 55.762 55.803 -0.023 0.000 0.954 127 Q CB 1.147 29.884 28.738 -0.002 0.000 1.155 127 Q HN 0.643 nan 8.270 nan 0.000 0.474 128 E N 1.163 121.316 120.200 -0.078 0.000 2.290 128 E HA 0.463 4.813 4.350 0.000 0.000 0.274 128 E C -1.880 174.559 176.600 -0.268 0.000 0.889 128 E CA -0.718 55.562 56.400 -0.199 0.000 0.760 128 E CB 2.671 32.335 29.700 -0.061 0.000 1.206 128 E HN -0.129 nan 8.360 nan 0.000 0.419 129 L N 3.338 124.272 121.223 -0.482 0.000 2.441 129 L HA 0.423 4.763 4.340 0.000 0.000 0.270 129 L C -2.123 174.449 176.870 -0.497 0.000 0.973 129 L CA -0.562 54.077 54.840 -0.335 0.000 0.842 129 L CB 0.865 42.811 42.059 -0.188 0.000 1.239 129 L HN 0.459 nan 8.230 nan 0.000 0.406 130 Y N 6.028 126.298 120.300 -0.050 0.000 2.345 130 Y HA 0.510 5.060 4.550 0.000 0.000 0.331 130 Y C 0.379 176.210 175.900 -0.114 0.000 0.959 130 Y CA -0.576 57.475 58.100 -0.082 0.000 1.204 130 Y CB 1.537 39.957 38.460 -0.067 0.000 1.135 130 Y HN 0.483 nan 8.280 nan 0.000 0.477 131 L N 2.967 124.170 121.223 -0.033 0.000 3.066 131 L HA 0.266 4.606 4.340 0.000 0.000 0.265 131 L C 0.568 177.305 176.870 -0.223 0.000 1.232 131 L CA -0.243 54.529 54.840 -0.114 0.000 1.031 131 L CB 0.325 42.320 42.059 -0.107 0.000 1.379 131 L HN 0.459 nan 8.230 nan 0.000 0.563 132 K N 1.216 121.460 120.400 -0.260 0.000 2.485 132 K HA 0.151 4.471 4.320 0.000 0.000 0.277 132 K C 1.147 177.211 176.600 -0.894 0.000 0.990 132 K CA 1.101 57.115 56.287 -0.455 0.000 0.994 132 K CB 0.406 32.679 32.500 -0.377 0.000 0.906 132 K HN 0.270 nan 8.250 nan 0.000 0.488 133 G N 2.478 110.771 108.800 -0.846 0.000 2.176 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 133 G C -0.185 174.381 174.900 -0.556 0.000 1.024 133 G CA 0.246 44.746 45.100 -0.999 0.000 0.755 133 G HN 0.748 nan 8.290 nan 0.000 0.507 134 N N -0.222 118.265 118.700 -0.356 0.000 2.867 134 N HA 0.446 5.186 4.740 0.000 0.000 0.326 134 N C 0.361 175.786 175.510 -0.142 0.000 1.355 134 N CA -0.396 52.532 53.050 -0.204 0.000 0.830 134 N CB 0.461 38.847 38.487 -0.169 0.000 1.152 134 N HN 0.322 nan 8.380 nan 0.000 0.569 135 E N 0.828 120.968 120.200 -0.101 0.000 3.575 135 E HA 0.275 4.625 4.350 0.000 0.000 0.201 135 E C -0.579 175.976 176.600 -0.076 0.000 0.999 135 E CA -0.081 56.271 56.400 -0.080 0.000 1.315 135 E CB 0.344 30.012 29.700 -0.053 0.000 1.146 135 E HN 0.307 nan 8.360 nan 0.000 0.453 136 L N 1.399 122.568 121.223 -0.090 0.000 2.416 136 L HA 0.114 4.454 4.340 0.000 0.000 0.272 136 L C 1.523 178.345 176.870 -0.080 0.000 1.161 136 L CA -0.052 54.740 54.840 -0.079 0.000 0.845 136 L CB 0.591 42.599 42.059 -0.086 0.000 1.119 136 L HN -0.005 nan 8.230 nan 0.000 0.464 137 K N 1.106 121.467 120.400 -0.065 0.000 2.214 137 K HA 0.138 4.458 4.320 0.000 0.000 0.201 137 K C 0.733 177.294 176.600 -0.066 0.000 1.049 137 K CA 0.789 57.038 56.287 -0.064 0.000 0.978 137 K CB 0.417 32.891 32.500 -0.043 0.000 0.842 137 K HN 0.841 nan 8.250 nan 0.000 0.474 138 T N -1.743 112.778 114.554 -0.055 0.000 2.804 138 T HA 0.698 5.049 4.350 0.000 0.000 0.290 138 T C -0.484 174.187 174.700 -0.048 0.000 1.099 138 T CA -0.924 61.145 62.100 -0.052 0.000 1.011 138 T CB 1.562 70.408 68.868 -0.037 0.000 1.291 138 T HN -0.084 nan 8.240 nan 0.000 0.523 139 L N 1.197 122.395 121.223 -0.041 0.000 2.388 139 L HA 0.620 4.960 4.340 0.000 0.000 0.264 139 L C -2.465 174.390 176.870 -0.025 0.000 0.998 139 L CA -2.461 52.359 54.840 -0.034 0.000 0.817 139 L CB 2.653 44.693 42.059 -0.032 0.000 1.338 139 L HN 0.552 nan 8.230 nan 0.000 0.414 140 P HA 0.265 nan 4.420 nan 0.000 0.276 140 P C -2.712 174.580 177.300 -0.014 0.000 1.230 140 P CA -1.590 61.499 63.100 -0.018 0.000 0.776 140 P CB 0.311 32.000 31.700 -0.018 0.000 0.888 141 P HA 0.153 nan 4.420 nan 0.000 0.271 141 P C 0.997 178.290 177.300 -0.012 0.000 1.220 141 P CA 0.920 64.014 63.100 -0.009 0.000 0.768 141 P CB 0.118 31.814 31.700 -0.007 0.000 0.848 142 G N 2.435 111.226 108.800 -0.014 0.000 2.157 142 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 142 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 142 G C 0.676 175.564 174.900 -0.020 0.000 0.979 142 G CA 0.256 45.345 45.100 -0.018 0.000 0.650 142 G HN 0.591 nan 8.290 nan 0.000 0.529 143 L N 0.193 121.404 121.223 -0.020 0.000 2.129 143 L HA 0.168 4.508 4.340 0.000 0.000 0.212 143 L C 2.128 178.982 176.870 -0.027 0.000 1.087 143 L CA 2.445 57.271 54.840 -0.023 0.000 0.757 143 L CB -0.170 41.874 42.059 -0.024 0.000 0.896 143 L HN 0.403 nan 8.230 nan 0.000 0.434 144 L N -0.763 120.442 121.223 -0.030 0.000 2.653 144 L HA 0.103 4.443 4.340 0.000 0.000 0.231 144 L C 1.940 178.790 176.870 -0.033 0.000 1.153 144 L CA 0.611 55.429 54.840 -0.036 0.000 0.933 144 L CB -0.779 41.254 42.059 -0.043 0.000 1.175 144 L HN 0.390 nan 8.230 nan 0.000 0.473 145 T N -2.734 111.803 114.554 -0.028 0.000 2.904 145 T HA 0.003 4.354 4.350 0.000 0.000 0.267 145 T C -0.538 174.149 174.700 -0.022 0.000 1.059 145 T CA 0.472 62.556 62.100 -0.026 0.000 1.137 145 T CB -1.177 67.677 68.868 -0.022 0.000 0.879 145 T HN 0.119 nan 8.240 nan 0.000 0.467 146 P HA 0.123 nan 4.420 nan 0.000 0.242 146 P C 0.306 177.595 177.300 -0.019 0.000 1.197 146 P CA 0.796 63.885 63.100 -0.018 0.000 0.765 146 P CB -0.116 31.574 31.700 -0.016 0.000 0.936 147 T N -4.615 109.925 114.554 -0.024 0.000 3.410 147 T HA 0.271 4.621 4.350 0.000 0.000 0.328 147 T C -2.067 172.617 174.700 -0.027 0.000 1.567 147 T CA -1.969 60.116 62.100 -0.025 0.000 1.626 147 T CB 0.960 69.809 68.868 -0.031 0.000 0.939 147 T HN -0.064 nan 8.240 nan 0.000 0.656 148 P HA -0.034 nan 4.420 nan 0.000 0.217 148 P C 1.108 178.397 177.300 -0.019 0.000 1.151 148 P CA 0.892 63.978 63.100 -0.023 0.000 0.828 148 P CB 0.268 31.956 31.700 -0.020 0.000 0.788 149 K N -0.910 119.481 120.400 -0.015 0.000 2.515 149 K HA -0.024 4.296 4.320 0.000 0.000 0.196 149 K C 1.014 177.607 176.600 -0.011 0.000 1.038 149 K CA -0.214 56.067 56.287 -0.010 0.000 0.967 149 K CB -0.632 31.863 32.500 -0.007 0.000 0.780 149 K HN 0.066 nan 8.250 nan 0.000 0.483 150 L N 1.923 123.133 121.223 -0.020 0.000 2.554 150 L HA -0.173 4.167 4.340 0.000 0.000 0.293 150 L C 0.996 177.859 176.870 -0.012 0.000 1.252 150 L CA 1.302 56.126 54.840 -0.028 0.000 0.862 150 L CB 0.336 42.370 42.059 -0.042 0.000 1.113 150 L HN 0.344 nan 8.230 nan 0.000 0.510 151 E N 0.872 121.065 120.200 -0.012 0.000 2.653 151 E HA 0.208 4.558 4.350 0.000 0.000 0.218 151 E C -0.503 176.115 176.600 0.030 0.000 0.911 151 E CA -0.346 56.067 56.400 0.022 0.000 1.355 151 E CB 0.414 30.134 29.700 0.034 0.000 1.314 151 E HN 0.480 nan 8.360 nan 0.000 0.686 152 K N 1.175 121.556 120.400 -0.030 0.000 2.565 152 K HA 0.482 4.802 4.320 0.000 0.000 0.249 152 K C -2.000 174.484 176.600 -0.194 0.000 0.958 152 K CA -0.774 55.477 56.287 -0.059 0.000 0.806 152 K CB 2.712 35.180 32.500 -0.053 0.000 1.194 152 K HN -0.017 nan 8.250 nan 0.000 0.434 153 L N 1.566 122.717 121.223 -0.120 0.000 2.406 153 L HA 0.456 4.796 4.340 0.000 0.000 0.272 153 L C -1.262 175.547 176.870 -0.101 0.000 0.980 153 L CA -0.095 54.651 54.840 -0.156 0.000 0.831 153 L CB 2.142 44.159 42.059 -0.069 0.000 1.253 153 L HN 0.534 nan 8.230 nan 0.000 0.406 154 S N 5.267 120.874 115.700 -0.155 0.000 2.530 154 S HA 0.634 5.104 4.470 0.000 0.000 0.322 154 S C -0.095 174.447 174.600 -0.097 0.000 1.085 154 S CA -0.449 57.707 58.200 -0.074 0.000 1.096 154 S CB 0.476 63.700 63.200 0.039 0.000 0.988 154 S HN 0.704 nan 8.310 nan 0.000 0.466 155 L N 3.767 124.932 121.223 -0.097 0.000 3.289 155 L HA 0.461 4.801 4.340 0.000 0.000 0.291 155 L C 0.757 177.537 176.870 -0.150 0.000 1.279 155 L CA -0.397 54.374 54.840 -0.116 0.000 1.025 155 L CB 0.254 42.265 42.059 -0.080 0.000 1.413 155 L HN 0.663 nan 8.230 nan 0.000 0.593 156 A N -0.234 122.473 122.820 -0.188 0.000 2.407 156 A HA 0.348 4.668 4.320 0.000 0.000 0.248 156 A C 0.692 178.126 177.584 -0.250 0.000 1.082 156 A CA 0.087 51.989 52.037 -0.225 0.000 0.785 156 A CB -0.050 18.762 19.000 -0.313 0.000 1.020 156 A HN 0.609 nan 8.150 nan 0.000 0.489 157 N N 0.432 119.009 118.700 -0.205 0.000 2.758 157 N HA -0.142 4.598 4.740 0.000 0.000 0.248 157 N C -0.250 175.147 175.510 -0.188 0.000 1.076 157 N CA 1.371 54.316 53.050 -0.175 0.000 0.696 157 N CB -1.333 37.057 38.487 -0.162 0.000 0.979 157 N HN 0.760 nan 8.380 nan 0.000 0.550 158 N N -0.457 118.137 118.700 -0.176 0.000 2.938 158 N HA 0.374 5.114 4.740 0.000 0.000 0.335 158 N C -0.049 175.376 175.510 -0.141 0.000 1.358 158 N CA -0.561 52.393 53.050 -0.160 0.000 0.812 158 N CB 0.457 38.849 38.487 -0.159 0.000 1.233 158 N HN 0.083 nan 8.380 nan 0.000 0.593 159 N N -0.060 118.563 118.700 -0.129 0.000 2.282 159 N HA 0.310 5.050 4.740 0.000 0.000 0.240 159 N C -0.717 174.705 175.510 -0.146 0.000 1.182 159 N CA -0.114 52.860 53.050 -0.127 0.000 0.874 159 N CB 0.299 38.731 38.487 -0.091 0.000 1.126 159 N HN 0.303 nan 8.380 nan 0.000 0.516 160 L N 0.940 122.066 121.223 -0.162 0.000 2.559 160 L HA -0.001 4.339 4.340 0.000 0.000 0.274 160 L C 1.483 178.212 176.870 -0.236 0.000 1.205 160 L CA 0.397 55.135 54.840 -0.169 0.000 0.907 160 L CB 0.369 42.331 42.059 -0.162 0.000 1.153 160 L HN 0.331 nan 8.230 nan 0.000 0.490 161 T N -1.281 113.155 114.554 -0.196 0.000 2.990 161 T HA 0.146 4.497 4.350 0.000 0.000 0.249 161 T C 0.302 174.901 174.700 -0.168 0.000 1.039 161 T CA -0.101 61.847 62.100 -0.254 0.000 1.036 161 T CB 0.242 69.079 68.868 -0.053 0.000 0.994 161 T HN 0.736 nan 8.240 nan 0.000 0.489 162 E N 0.333 120.461 120.200 -0.120 0.000 2.437 162 E HA 0.629 4.979 4.350 0.000 0.000 0.280 162 E C -1.929 174.592 176.600 -0.131 0.000 1.044 162 E CA -1.264 55.077 56.400 -0.098 0.000 0.826 162 E CB 1.187 30.868 29.700 -0.032 0.000 1.358 162 E HN 0.180 nan 8.360 nan 0.000 0.459 163 L N 0.474 121.591 121.223 -0.176 0.000 2.401 163 L HA 0.519 4.859 4.340 0.000 0.000 0.266 163 L C -2.476 174.333 176.870 -0.101 0.000 0.991 163 L CA -2.470 52.267 54.840 -0.173 0.000 0.818 163 L CB 2.146 43.992 42.059 -0.355 0.000 1.321 163 L HN 0.451 nan 8.230 nan 0.000 0.413 164 P HA 0.035 nan 4.420 nan 0.000 0.262 164 P C 0.486 177.838 177.300 0.087 0.000 1.199 164 P CA 0.087 63.201 63.100 0.024 0.000 0.763 164 P CB 1.144 32.859 31.700 0.025 0.000 0.790 165 A N 4.439 127.290 122.820 0.052 0.000 1.944 165 A HA -0.147 4.173 4.320 0.000 0.000 0.222 165 A C 1.398 179.045 177.584 0.106 0.000 1.237 165 A CA 2.079 54.164 52.037 0.080 0.000 0.668 165 A CB -1.413 17.602 19.000 0.025 0.000 0.830 165 A HN 0.605 nan 8.150 nan 0.000 0.471 166 G N -2.022 106.804 108.800 0.043 0.000 2.522 166 G HA2 0.515 4.475 3.960 0.000 0.000 0.318 166 G HA3 0.515 4.475 3.960 0.000 0.000 0.318 166 G C -0.167 174.724 174.900 -0.015 0.000 1.192 166 G CA 0.127 45.221 45.100 -0.009 0.000 0.988 166 G HN 0.571 nan 8.290 nan 0.000 0.480 167 L N 2.211 123.397 121.223 -0.062 0.000 2.966 167 L HA 0.416 4.756 4.340 0.000 0.000 0.262 167 L C 1.520 178.304 176.870 -0.143 0.000 1.068 167 L CA 0.599 55.407 54.840 -0.054 0.000 1.004 167 L CB 0.114 42.207 42.059 0.055 0.000 1.629 167 L HN 0.441 nan 8.230 nan 0.000 0.542 168 L N -0.093 120.950 121.223 -0.301 0.000 2.513 168 L HA 0.224 4.564 4.340 0.000 0.000 0.222 168 L C 0.141 176.900 176.870 -0.186 0.000 1.096 168 L CA -0.272 54.395 54.840 -0.288 0.000 0.857 168 L CB -0.482 41.284 42.059 -0.488 0.000 1.026 168 L HN 0.163 nan 8.230 nan 0.000 0.469 169 N N 1.584 120.186 118.700 -0.164 0.000 2.458 169 N HA 0.179 4.919 4.740 0.000 0.000 0.258 169 N C 1.180 176.648 175.510 -0.070 0.000 1.219 169 N CA 1.309 54.301 53.050 -0.096 0.000 0.902 169 N CB 1.204 39.647 38.487 -0.073 0.000 1.076 169 N HN 0.314 nan 8.380 nan 0.000 0.455 170 G N 1.054 109.821 108.800 -0.055 0.000 2.284 170 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 170 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 170 G C 0.029 174.903 174.900 -0.043 0.000 1.009 170 G CA -0.415 44.659 45.100 -0.044 0.000 0.625 170 G HN 0.467 nan 8.290 nan 0.000 0.501 171 L N 2.179 123.372 121.223 -0.051 0.000 2.404 171 L HA 0.335 4.675 4.340 0.000 0.000 0.277 171 L C 0.639 177.491 176.870 -0.031 0.000 1.184 171 L CA -0.356 54.461 54.840 -0.039 0.000 1.013 171 L CB 0.442 42.474 42.059 -0.046 0.000 1.318 171 L HN 0.088 nan 8.230 nan 0.000 0.435 172 E N 1.471 121.653 120.200 -0.030 0.000 2.359 172 E HA 0.051 4.401 4.350 0.000 0.000 0.187 172 E C 0.367 176.961 176.600 -0.010 0.000 1.081 172 E CA 0.132 56.513 56.400 -0.033 0.000 0.929 172 E CB 0.253 29.928 29.700 -0.042 0.000 1.086 172 E HN 0.556 nan 8.360 nan 0.000 0.462 173 N N 0.142 118.845 118.700 0.005 0.000 2.067 173 N HA 0.028 4.768 4.740 0.000 0.000 0.227 173 N C 0.064 175.602 175.510 0.047 0.000 1.348 173 N CA -0.227 52.838 53.050 0.024 0.000 0.879 173 N CB 1.053 39.550 38.487 0.016 0.000 1.109 173 N HN 0.135 nan 8.380 nan 0.000 0.501 174 L N 2.838 124.088 121.223 0.046 0.000 2.601 174 L HA -0.056 4.284 4.340 0.000 0.000 0.277 174 L C 0.879 177.825 176.870 0.127 0.000 1.219 174 L CA 0.990 55.874 54.840 0.074 0.000 0.915 174 L CB 0.504 42.602 42.059 0.064 0.000 1.160 174 L HN 0.208 nan 8.230 nan 0.000 0.494 175 D N -0.024 120.475 120.400 0.164 0.000 2.473 175 D HA 0.105 4.745 4.640 0.000 0.000 0.242 175 D C -0.198 176.326 176.300 0.373 0.000 1.106 175 D CA 0.074 54.227 54.000 0.255 0.000 0.854 175 D CB 0.378 41.331 40.800 0.255 0.000 1.192 175 D HN 0.427 nan 8.370 nan 0.000 0.503 176 T N 0.754 115.487 114.554 0.299 0.000 2.890 176 T HA 0.493 4.843 4.350 0.000 0.000 0.295 176 T C -1.577 173.305 174.700 0.304 0.000 0.993 176 T CA -0.582 61.741 62.100 0.371 0.000 0.979 176 T CB 1.803 70.863 68.868 0.320 0.000 0.967 176 T HN 0.095 nan 8.240 nan 0.000 0.441 177 L N 4.984 126.433 121.223 0.375 0.000 2.353 177 L HA 0.608 4.948 4.340 0.000 0.000 0.270 177 L C -1.609 175.504 176.870 0.406 0.000 1.003 177 L CA -0.674 54.350 54.840 0.306 0.000 0.862 177 L CB 0.623 42.853 42.059 0.285 0.000 1.221 177 L HN 0.514 nan 8.230 nan 0.000 0.430 178 L N 6.434 127.827 121.223 0.282 0.000 2.255 178 L HA 0.393 4.733 4.340 0.000 0.000 0.289 178 L C 0.446 177.373 176.870 0.094 0.000 1.046 178 L CA 0.326 55.298 54.840 0.221 0.000 0.816 178 L CB 1.052 43.061 42.059 -0.083 0.000 1.197 178 L HN 0.629 nan 8.230 nan 0.000 0.427 179 L N 2.832 124.146 121.223 0.152 0.000 3.184 179 L HA 0.177 4.517 4.340 0.000 0.000 0.283 179 L C 0.735 177.604 176.870 -0.002 0.000 1.218 179 L CA -0.304 54.575 54.840 0.065 0.000 1.028 179 L CB 0.154 42.294 42.059 0.134 0.000 1.400 179 L HN 0.683 nan 8.230 nan 0.000 0.591 180 Q N 0.805 120.571 119.800 -0.058 0.000 2.524 180 Q HA -0.041 4.299 4.340 0.000 0.000 0.246 180 Q C -0.279 175.596 176.000 -0.209 0.000 1.063 180 Q CA 0.260 55.919 55.803 -0.241 0.000 0.945 180 Q CB 0.424 28.805 28.738 -0.594 0.000 1.292 180 Q HN 0.168 nan 8.270 nan 0.000 0.518 181 E N -0.064 120.021 120.200 -0.190 0.000 2.297 181 E HA -0.197 4.153 4.350 0.000 0.000 0.228 181 E C -0.771 175.732 176.600 -0.161 0.000 1.213 181 E CA 0.671 56.994 56.400 -0.129 0.000 0.712 181 E CB -1.797 27.854 29.700 -0.083 0.000 1.202 181 E HN 0.681 nan 8.360 nan 0.000 0.376 182 N N -0.461 118.108 118.700 -0.218 0.000 3.100 182 N HA 0.328 5.068 4.740 0.000 0.000 0.344 182 N C -0.141 175.167 175.510 -0.337 0.000 1.413 182 N CA -0.548 52.352 53.050 -0.250 0.000 0.752 182 N CB 1.443 39.778 38.487 -0.253 0.000 1.519 182 N HN 0.003 nan 8.380 nan 0.000 0.620 183 S N 0.563 116.025 115.700 -0.397 0.000 2.525 183 S HA 0.390 4.860 4.470 0.000 0.000 0.242 183 S C -0.382 173.688 174.600 -0.883 0.000 1.164 183 S CA -0.483 57.386 58.200 -0.552 0.000 1.154 183 S CB -0.799 62.158 63.200 -0.405 0.000 0.875 183 S HN 0.260 nan 8.310 nan 0.000 0.482 184 L N 2.201 122.942 121.223 -0.802 0.000 2.410 184 L HA 0.256 4.596 4.340 0.000 0.000 0.273 184 L C 0.566 176.948 176.870 -0.813 0.000 1.144 184 L CA -0.052 54.321 54.840 -0.778 0.000 0.863 184 L CB 0.390 42.020 42.059 -0.716 0.000 1.140 184 L HN 0.488 nan 8.230 nan 0.000 0.463 185 Y N 0.601 120.815 120.300 -0.143 0.000 2.479 185 Y HA 0.114 4.664 4.550 0.000 0.000 0.283 185 Y C 1.305 177.377 175.900 0.286 0.000 1.109 185 Y CA -0.005 58.112 58.100 0.027 0.000 1.239 185 Y CB 0.861 39.321 38.460 -0.000 0.000 1.108 185 Y HN 0.614 nan 8.280 nan 0.000 0.548 186 T N -0.399 114.389 114.554 0.391 0.000 2.821 186 T HA 0.454 4.804 4.350 0.000 0.000 0.306 186 T C -1.838 172.895 174.700 0.054 0.000 1.313 186 T CA -0.628 61.647 62.100 0.290 0.000 1.012 186 T CB 1.075 70.042 68.868 0.164 0.000 1.298 186 T HN -0.187 nan 8.240 nan 0.000 0.502 187 I N 3.867 124.338 120.570 -0.164 0.000 2.339 187 I HA 0.379 4.549 4.170 0.000 0.000 0.290 187 I C -2.084 173.911 176.117 -0.204 0.000 0.994 187 I CA -2.452 58.563 61.300 -0.474 0.000 1.191 187 I CB 1.168 38.626 38.000 -0.904 0.000 1.343 187 I HN 0.522 nan 8.210 nan 0.000 0.458 188 P HA -0.035 nan 4.420 nan 0.000 0.267 188 P C -0.188 177.167 177.300 0.092 0.000 1.195 188 P CA -0.007 63.060 63.100 -0.055 0.000 0.773 188 P CB 0.602 32.274 31.700 -0.047 0.000 0.837 189 K N 1.846 122.251 120.400 0.008 0.000 2.368 189 K HA 0.296 4.616 4.320 0.000 0.000 0.282 189 K C 0.971 177.333 176.600 -0.398 0.000 1.035 189 K CA 0.615 56.760 56.287 -0.237 0.000 0.973 189 K CB -0.467 31.914 32.500 -0.197 0.000 0.957 189 K HN 0.750 nan 8.250 nan 0.000 0.474 190 G N 4.227 112.417 108.800 -1.016 0.000 2.160 190 G HA2 -0.296 3.665 3.960 0.000 0.000 0.251 190 G HA3 -0.296 3.665 3.960 0.000 0.000 0.251 190 G C 0.259 175.162 174.900 0.004 0.000 1.008 190 G CA 0.352 45.204 45.100 -0.412 0.000 0.724 190 G HN 0.750 nan 8.290 nan 0.000 0.514 191 F N 0.407 120.357 119.950 0.000 0.000 2.134 191 F HA 0.255 4.782 4.527 0.000 0.000 0.299 191 F C 1.754 177.353 175.800 -0.336 0.000 1.097 191 F CA 1.108 58.968 58.000 -0.232 0.000 1.264 191 F CB -0.146 38.576 39.000 -0.464 0.000 1.001 191 F HN 0.143 nan 8.300 nan 0.000 0.479 192 F N 1.521 121.431 119.950 -0.066 0.000 2.798 192 F HA 0.284 4.811 4.527 0.000 0.000 0.324 192 F C 1.536 177.335 175.800 -0.002 0.000 1.210 192 F CA 0.237 58.090 58.000 -0.246 0.000 1.379 192 F CB -0.844 37.847 39.000 -0.513 0.000 1.368 192 F HN 0.288 nan 8.300 nan 0.000 0.565 193 G N 0.768 109.580 108.800 0.019 0.000 2.685 193 G HA2 -0.393 3.567 3.960 0.000 0.000 0.329 193 G HA3 -0.393 3.567 3.960 0.000 0.000 0.329 193 G C 0.638 175.692 174.900 0.257 0.000 1.271 193 G CA 0.521 45.697 45.100 0.126 0.000 1.003 193 G HN 0.509 nan 8.290 nan 0.000 0.549 194 S N -0.055 115.880 115.700 0.392 0.000 2.745 194 S HA 0.550 5.020 4.470 0.000 0.000 0.232 194 S C -0.213 174.121 174.600 -0.443 0.000 0.804 194 S CA 0.637 58.879 58.200 0.070 0.000 1.071 194 S CB -0.388 62.764 63.200 -0.080 0.000 1.480 194 S HN 0.940 nan 8.310 nan 0.000 0.467 195 H N 0.076 119.297 119.070 0.251 0.000 3.870 195 H HA 0.552 5.108 4.556 0.000 0.000 0.354 195 H C -0.904 174.557 175.328 0.221 0.000 1.614 195 H CA -0.855 55.305 56.048 0.186 0.000 1.119 195 H CB 0.058 29.893 29.762 0.121 0.000 1.548 195 H HN 0.218 nan 8.280 nan 0.000 0.751 196 L N 1.257 122.650 121.223 0.284 0.000 2.287 196 L HA 0.586 4.926 4.340 0.000 0.000 0.287 196 L C -1.034 175.945 176.870 0.182 0.000 1.022 196 L CA -0.706 54.236 54.840 0.168 0.000 0.814 196 L CB 0.275 42.361 42.059 0.044 0.000 1.217 196 L HN 0.457 nan 8.230 nan 0.000 0.420 197 L N 7.707 129.075 121.223 0.241 0.000 2.272 197 L HA 0.611 4.951 4.340 0.000 0.000 0.289 197 L C -1.875 175.060 176.870 0.108 0.000 1.032 197 L CA -1.516 53.468 54.840 0.241 0.000 0.810 197 L CB 1.615 43.907 42.059 0.389 0.000 1.205 197 L HN 0.397 nan 8.230 nan 0.000 0.422 198 P HA -0.047 nan 4.420 nan 0.000 0.215 198 P C -0.837 176.101 177.300 -0.603 0.000 1.157 198 P CA 1.444 64.369 63.100 -0.292 0.000 0.863 198 P CB 0.130 31.747 31.700 -0.139 0.000 0.787 199 F N -0.973 119.066 119.950 0.149 0.000 2.553 199 F HA 0.648 5.176 4.527 0.000 0.000 0.335 199 F C -0.286 175.589 175.800 0.124 0.000 1.148 199 F CA -1.056 56.998 58.000 0.089 0.000 0.963 199 F CB 1.430 40.444 39.000 0.024 0.000 1.217 199 F HN -0.210 nan 8.300 nan 0.000 0.441 200 A N 3.340 126.257 122.820 0.160 0.000 2.381 200 A HA 0.825 5.145 4.320 0.000 0.000 0.299 200 A C -1.722 175.906 177.584 0.074 0.000 1.049 200 A CA -0.517 51.664 52.037 0.239 0.000 0.715 200 A CB 0.595 19.817 19.000 0.370 0.000 1.222 200 A HN 0.492 nan 8.150 nan 0.000 0.428 201 F N 2.429 122.628 119.950 0.415 0.000 2.361 201 F HA 0.499 5.027 4.527 0.000 0.000 0.364 201 F C 0.554 176.548 175.800 0.323 0.000 1.117 201 F CA -0.532 57.720 58.000 0.421 0.000 1.071 201 F CB 1.417 40.656 39.000 0.398 0.000 1.188 201 F HN 0.423 nan 8.300 nan 0.000 0.464 202 L N 2.534 124.068 121.223 0.517 0.000 3.016 202 L HA 0.205 4.545 4.340 0.000 0.000 0.267 202 L C 0.272 177.501 176.870 0.599 0.000 1.182 202 L CA -0.532 54.650 54.840 0.569 0.000 0.997 202 L CB -0.524 41.951 42.059 0.693 0.000 1.354 202 L HN 0.637 nan 8.230 nan 0.000 0.569 203 H N -1.109 118.233 119.070 0.453 0.000 2.597 203 H HA 0.545 5.101 4.556 0.000 0.000 0.370 203 H C 1.185 176.654 175.328 0.236 0.000 1.281 203 H CA -0.016 56.250 56.048 0.364 0.000 1.422 203 H CB 0.547 30.489 29.762 0.300 0.000 1.524 203 H HN 0.090 nan 8.280 nan 0.000 0.607 204 G N 0.476 109.440 108.800 0.273 0.000 2.143 204 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 204 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 204 G C -0.455 174.385 174.900 -0.100 0.000 0.991 204 G CA 0.098 45.257 45.100 0.099 0.000 0.689 204 G HN 0.837 nan 8.290 nan 0.000 0.522 205 N N 0.439 119.004 118.700 -0.225 0.000 2.361 205 N HA 0.443 5.183 4.740 0.000 0.000 0.302 205 N C -2.608 172.516 175.510 -0.642 0.000 1.074 205 N CA -1.453 51.192 53.050 -0.675 0.000 0.850 205 N CB 2.571 40.196 38.487 -1.437 0.000 1.228 205 N HN -0.017 nan 8.380 nan 0.000 0.491 206 P HA 0.087 nan 4.420 nan 0.000 0.220 206 P C -0.585 176.691 177.300 -0.040 0.000 1.778 206 P CA -0.328 62.664 63.100 -0.181 0.000 0.912 206 P CB -0.813 30.834 31.700 -0.088 0.000 1.861 207 W N 1.046 122.420 121.300 0.124 0.000 2.476 207 W HA -0.009 4.651 4.660 0.000 0.000 0.338 207 W C 0.932 177.524 176.519 0.123 0.000 1.328 207 W CA -0.836 56.596 57.345 0.146 0.000 1.300 207 W CB 0.051 29.612 29.460 0.168 0.000 1.252 207 W HN 0.123 nan 8.180 nan 0.000 0.568 208 L N 6.661 128.112 121.223 0.380 0.000 2.295 208 L HA 0.262 4.602 4.340 0.000 0.000 0.288 208 L C -0.383 176.523 176.870 0.059 0.000 1.079 208 L CA -0.608 54.340 54.840 0.180 0.000 0.830 208 L CB -0.100 42.031 42.059 0.120 0.000 1.200 208 L HN 0.439 nan 8.230 nan 0.000 0.438 209 c N 6.104 124.665 118.600 -0.065 0.000 2.218 209 c HA 0.470 5.040 4.570 0.000 0.000 0.353 209 c C 0.413 174.278 174.090 -0.375 0.000 1.070 209 c CA -0.677 55.393 56.329 -0.432 0.000 1.497 209 c CB -2.062 40.100 42.510 -0.579 0.000 1.951 209 c HN 0.943 nan 8.230 nan 0.000 0.493 210 N N 0.311 118.885 118.700 -0.211 0.000 3.167 210 N HA 0.297 5.037 4.740 0.000 0.000 0.323 210 N C 0.326 175.925 175.510 0.148 0.000 1.478 210 N CA -1.044 52.045 53.050 0.064 0.000 0.753 210 N CB -0.064 38.456 38.487 0.055 0.000 1.721 210 N HN 0.229 nan 8.380 nan 0.000 0.618 211 c N -0.714 118.003 118.600 0.195 0.000 2.443 211 c HA 0.058 4.628 4.570 0.000 0.000 0.290 211 c C 1.279 175.463 174.090 0.157 0.000 1.476 211 c CA 0.642 57.092 56.329 0.202 0.000 1.772 211 c CB -1.562 41.033 42.510 0.141 0.000 1.714 211 c HN 0.667 nan 8.230 nan 0.000 0.562 212 E N -0.272 119.997 120.200 0.115 0.000 2.465 212 E HA 0.140 4.490 4.350 0.000 0.000 0.191 212 E C 1.195 177.873 176.600 0.131 0.000 1.053 212 E CA 0.081 56.547 56.400 0.111 0.000 0.869 212 E CB -0.000 29.749 29.700 0.082 0.000 0.977 212 E HN 0.554 nan 8.360 nan 0.000 0.483 213 I N -0.395 120.244 120.570 0.114 0.000 4.154 213 I HA 0.120 4.290 4.170 0.000 0.000 0.334 213 I C 0.867 177.087 176.117 0.171 0.000 1.371 213 I CA 0.253 61.620 61.300 0.111 0.000 1.110 213 I CB 0.327 38.296 38.000 -0.051 0.000 1.085 213 I HN 0.078 nan 8.210 nan 0.000 0.398 214 L N -0.470 120.890 121.223 0.229 0.000 2.083 214 L HA -0.211 4.129 4.340 0.000 0.000 0.209 214 L C 2.353 179.386 176.870 0.272 0.000 1.083 214 L CA 1.548 56.543 54.840 0.258 0.000 0.752 214 L CB -0.882 41.320 42.059 0.239 0.000 0.899 214 L HN 0.377 nan 8.230 nan 0.000 0.433 215 Y N 0.205 120.619 120.300 0.190 0.000 2.181 215 Y HA -0.320 4.230 4.550 0.000 0.000 0.288 215 Y C 2.378 178.488 175.900 0.350 0.000 1.146 215 Y CA 1.268 59.502 58.100 0.224 0.000 1.164 215 Y CB -0.541 38.029 38.460 0.183 0.000 0.982 215 Y HN 0.091 nan 8.280 nan 0.000 0.515 216 F N 1.472 121.326 119.950 -0.159 0.000 2.293 216 F HA -0.061 4.466 4.527 0.000 0.000 0.300 216 F C 2.528 178.284 175.800 -0.073 0.000 1.086 216 F CA 1.661 59.529 58.000 -0.218 0.000 1.375 216 F CB -0.706 38.166 39.000 -0.212 0.000 1.045 216 F HN 0.114 nan 8.300 nan 0.000 0.516 217 R N 0.264 120.790 120.500 0.043 0.000 2.073 217 R HA -0.130 4.210 4.340 0.000 0.000 0.229 217 R C 2.558 178.867 176.300 0.016 0.000 1.120 217 R CA 1.055 57.141 56.100 -0.023 0.000 0.967 217 R CB -0.370 29.983 30.300 0.089 0.000 0.862 217 R HN 0.192 nan 8.270 nan 0.000 0.436 218 R N -0.279 120.269 120.500 0.080 0.000 2.080 218 R HA -0.223 4.117 4.340 0.000 0.000 0.236 218 R C 1.933 178.249 176.300 0.026 0.000 1.137 218 R CA 2.156 58.306 56.100 0.084 0.000 0.943 218 R CB -0.586 29.828 30.300 0.189 0.000 0.846 218 R HN 0.331 nan 8.270 nan 0.000 0.431 219 W N 1.325 122.540 121.300 -0.141 0.000 2.322 219 W HA -0.226 4.434 4.660 0.000 0.000 0.326 219 W C 2.068 178.453 176.519 -0.223 0.000 1.224 219 W CA 1.984 59.216 57.345 -0.188 0.000 1.257 219 W CB -0.847 28.468 29.460 -0.240 0.000 1.174 219 W HN 0.070 nan 8.180 nan 0.000 0.460 220 L N 0.311 121.455 121.223 -0.132 0.000 2.085 220 L HA -0.404 3.936 4.340 0.000 0.000 0.218 220 L C 2.622 179.268 176.870 -0.373 0.000 1.080 220 L CA 2.077 56.715 54.840 -0.335 0.000 0.776 220 L CB -1.206 40.638 42.059 -0.359 0.000 0.891 220 L HN 0.236 nan 8.230 nan 0.000 0.437 221 Q N -0.518 119.150 119.800 -0.220 0.000 2.020 221 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 221 Q C 1.936 177.785 176.000 -0.252 0.000 0.982 221 Q CA 1.649 57.359 55.803 -0.154 0.000 0.838 221 Q CB -0.168 28.540 28.738 -0.050 0.000 0.899 221 Q HN 0.537 nan 8.270 nan 0.000 0.423 222 D N 0.373 120.591 120.400 -0.304 0.000 2.218 222 D HA -0.084 4.556 4.640 0.000 0.000 0.204 222 D C 0.703 176.720 176.300 -0.472 0.000 0.976 222 D CA 0.862 54.664 54.000 -0.329 0.000 0.853 222 D CB -0.108 40.517 40.800 -0.292 0.000 0.939 222 D HN 0.245 nan 8.370 nan 0.000 0.481 223 N N 0.271 118.528 118.700 -0.738 0.000 2.389 223 N HA 0.190 4.930 4.740 0.000 0.000 0.260 223 N C 1.130 176.254 175.510 -0.644 0.000 1.191 223 N CA -0.098 52.454 53.050 -0.830 0.000 0.885 223 N CB 1.226 38.775 38.487 -1.564 0.000 1.162 223 N HN -0.009 nan 8.380 nan 0.000 0.512 224 A N 0.961 123.489 122.820 -0.487 0.000 1.948 224 A HA -0.181 4.139 4.320 0.000 0.000 0.220 224 A C 1.923 179.253 177.584 -0.423 0.000 1.177 224 A CA 1.457 53.232 52.037 -0.436 0.000 0.636 224 A CB -0.146 18.643 19.000 -0.352 0.000 0.815 224 A HN 0.091 nan 8.150 nan 0.000 0.449 225 E N 0.212 120.192 120.200 -0.366 0.000 2.511 225 E HA 0.011 4.361 4.350 0.000 0.000 0.196 225 E C 0.570 176.938 176.600 -0.386 0.000 1.066 225 E CA 0.312 56.511 56.400 -0.336 0.000 0.871 225 E CB -0.103 29.461 29.700 -0.228 0.000 0.863 225 E HN 0.620 nan 8.360 nan 0.000 0.520 226 N N -0.889 117.557 118.700 -0.424 0.000 2.171 226 N HA 0.061 4.801 4.740 0.000 0.000 0.212 226 N C -0.732 174.611 175.510 -0.277 0.000 1.184 226 N CA 0.052 52.923 53.050 -0.300 0.000 0.888 226 N CB 1.451 39.779 38.487 -0.265 0.000 1.038 226 N HN -0.099 nan 8.380 nan 0.000 0.517 227 V N 2.172 121.779 119.914 -0.512 0.000 2.370 227 V HA 0.385 4.505 4.120 0.000 0.000 0.279 227 V C -0.796 174.962 176.094 -0.559 0.000 1.029 227 V CA -0.472 61.628 62.300 -0.333 0.000 0.870 227 V CB 0.413 32.105 31.823 -0.219 0.000 0.984 227 V HN 0.033 nan 8.190 nan 0.000 0.451 228 Y N 2.603 122.787 120.300 -0.193 0.000 2.633 228 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 228 Y C -0.043 175.980 175.900 0.205 0.000 1.045 228 Y CA -1.224 56.825 58.100 -0.086 0.000 1.098 228 Y CB 1.896 40.270 38.460 -0.143 0.000 1.296 228 Y HN 0.293 nan 8.280 nan 0.000 0.494 229 V N 1.489 121.663 119.914 0.434 0.000 2.398 229 V HA 0.099 4.219 4.120 0.000 0.000 0.286 229 V C -0.449 176.004 176.094 0.598 0.000 1.026 229 V CA -1.129 61.349 62.300 0.297 0.000 0.868 229 V CB 1.205 32.969 31.823 -0.098 0.000 0.982 229 V HN 0.786 nan 8.190 nan 0.000 0.443 230 W N 5.577 127.272 121.300 0.658 0.000 2.295 230 W HA 0.169 4.828 4.660 -0.000 0.000 0.335 230 W C -0.323 176.305 176.519 0.182 0.000 1.351 230 W CA -0.101 57.438 57.345 0.324 0.000 1.273 230 W CB 0.471 30.036 29.460 0.174 0.000 1.214 230 W HN 0.501 nan 8.180 nan 0.000 0.563 231 K N 5.260 125.209 120.400 -0.752 0.000 2.507 231 K HA 0.046 4.367 4.320 0.000 0.000 0.253 231 K C -0.161 175.770 176.600 -1.115 0.000 0.969 231 K CA -0.768 55.142 56.287 -0.627 0.000 0.908 231 K CB 1.681 33.985 32.500 -0.327 0.000 1.127 231 K HN 0.360 nan 8.250 nan 0.000 0.437 232 Q N 0.518 119.888 119.800 -0.717 0.000 2.349 232 Q HA 0.122 4.462 4.340 0.000 0.000 0.287 232 Q C 0.767 176.613 176.000 -0.256 0.000 1.044 232 Q CA 1.935 57.565 55.803 -0.288 0.000 0.918 232 Q CB 0.554 29.381 28.738 0.150 0.000 1.242 232 Q HN 0.851 nan 8.270 nan 0.000 0.405 233 G N 1.758 110.463 108.800 -0.159 0.000 2.140 233 G HA2 -0.238 3.722 3.960 0.000 0.000 0.211 233 G HA3 -0.238 3.722 3.960 0.000 0.000 0.211 233 G C 0.690 175.473 174.900 -0.196 0.000 1.013 233 G CA -0.072 44.953 45.100 -0.124 0.000 0.705 233 G HN 1.009 nan 8.290 nan 0.000 0.508 234 V N 0.392 120.115 119.914 -0.319 0.000 0.638 234 V HA -0.546 3.574 4.120 0.000 0.000 0.092 234 V C 2.092 178.010 176.094 -0.295 0.000 1.438 234 V CA 3.890 65.979 62.300 -0.351 0.000 3.263 234 V CB -1.217 30.538 31.823 -0.112 0.000 0.519 234 V HN 1.733 nan 8.190 nan 0.000 0.523 235 D N -2.396 117.900 120.400 -0.173 0.000 3.006 235 D HA -0.258 4.382 4.640 0.000 0.000 0.208 235 D C 0.703 176.943 176.300 -0.101 0.000 1.116 235 D CA 1.729 55.654 54.000 -0.124 0.000 0.998 235 D CB -1.180 39.538 40.800 -0.136 0.000 1.124 235 D HN 1.136 nan 8.370 nan 0.000 0.413 236 V N -2.195 117.647 119.914 -0.120 0.000 0.735 236 V HA -0.482 3.638 4.120 0.000 0.000 0.053 236 V C 1.381 177.422 176.094 -0.089 0.000 2.562 236 V CA 2.465 64.701 62.300 -0.108 0.000 3.564 236 V CB -1.498 30.267 31.823 -0.097 0.000 1.229 236 V HN 0.500 nan 8.190 nan 0.000 1.090 237 K N -0.064 120.303 120.400 -0.055 0.000 3.034 237 K HA -0.295 4.026 4.320 0.000 0.000 0.255 237 K C 0.840 177.438 176.600 -0.002 0.000 0.903 237 K CA 1.207 57.500 56.287 0.010 0.000 0.667 237 K CB -1.418 31.120 32.500 0.064 0.000 1.335 237 K HN 1.312 nan 8.250 nan 0.000 0.479 238 A N -0.370 122.444 122.820 -0.010 0.000 2.264 238 A HA 0.145 4.465 4.320 0.000 0.000 0.207 238 A C 0.036 177.722 177.584 0.170 0.000 1.196 238 A CA 0.964 53.045 52.037 0.073 0.000 0.778 238 A CB -0.483 18.552 19.000 0.057 0.000 0.779 238 A HN 0.342 nan 8.150 nan 0.000 0.483 239 M N -2.259 117.447 119.600 0.176 0.000 2.386 239 M HA 0.558 5.038 4.480 0.000 0.000 0.293 239 M C -0.436 176.011 176.300 0.244 0.000 1.120 239 M CA -0.450 54.971 55.300 0.201 0.000 0.909 239 M CB 0.963 33.626 32.600 0.106 0.000 1.661 239 M HN 0.051 nan 8.290 nan 0.000 0.452 240 T N 0.426 115.096 114.554 0.193 0.000 1.884 240 T HA -0.025 4.325 4.350 0.000 0.000 0.603 240 T C 0.089 174.800 174.700 0.019 0.000 0.914 240 T CA 0.464 62.613 62.100 0.082 0.000 3.205 240 T CB -1.673 67.228 68.868 0.055 0.000 1.886 240 T HN 1.152 nan 8.240 nan 0.000 0.439 241 S N 1.258 116.812 115.700 -0.244 0.000 2.626 241 S HA 0.656 5.126 4.470 0.000 0.000 0.257 241 S C 0.433 174.829 174.600 -0.340 0.000 1.288 241 S CA -0.441 57.380 58.200 -0.632 0.000 0.980 241 S CB 1.094 63.832 63.200 -0.769 0.000 0.975 241 S HN 0.894 nan 8.310 nan 0.000 0.577 242 N N -0.534 117.952 118.700 -0.356 0.000 2.884 242 N HA 0.051 4.792 4.740 0.000 0.000 0.211 242 N C -0.136 175.223 175.510 -0.251 0.000 1.442 242 N CA -0.229 52.684 53.050 -0.228 0.000 0.757 242 N CB 0.519 38.936 38.487 -0.117 0.000 1.461 242 N HN 0.430 nan 8.380 nan 0.000 0.557 243 V N 1.371 121.058 119.914 -0.379 0.000 2.720 243 V HA -0.011 4.109 4.120 0.000 0.000 0.256 243 V C 1.813 177.639 176.094 -0.446 0.000 1.082 243 V CA 2.405 64.437 62.300 -0.447 0.000 1.101 243 V CB -0.489 30.945 31.823 -0.648 0.000 0.693 243 V HN 0.563 nan 8.190 nan 0.000 0.479 244 A N -0.031 122.553 122.820 -0.393 0.000 2.239 244 A HA -0.032 4.288 4.320 0.000 0.000 0.209 244 A C 2.286 179.876 177.584 0.010 0.000 1.171 244 A CA 1.313 53.267 52.037 -0.138 0.000 0.768 244 A CB -0.550 18.444 19.000 -0.009 0.000 0.790 244 A HN 0.839 nan 8.150 nan 0.000 0.478 245 S N -0.971 114.729 115.700 -0.000 0.000 2.527 245 S HA 0.116 4.586 4.470 0.000 0.000 0.222 245 S C 0.429 175.163 174.600 0.224 0.000 0.985 245 S CA 0.209 58.473 58.200 0.105 0.000 0.921 245 S CB -0.394 62.856 63.200 0.084 0.000 0.772 245 S HN 0.122 nan 8.310 nan 0.000 0.529 246 V N 2.894 122.912 119.914 0.173 0.000 2.372 246 V HA 0.328 4.448 4.120 0.000 0.000 0.261 246 V C -0.253 175.988 176.094 0.245 0.000 1.055 246 V CA -0.237 62.216 62.300 0.254 0.000 0.930 246 V CB 0.174 31.980 31.823 -0.027 0.000 1.031 246 V HN 0.460 nan 8.190 nan 0.000 0.479 247 Q N 2.861 122.921 119.800 0.432 0.000 2.387 247 Q HA 0.487 4.827 4.340 0.000 0.000 0.273 247 Q C -0.893 175.373 176.000 0.442 0.000 1.089 247 Q CA -0.739 55.285 55.803 0.368 0.000 0.824 247 Q CB 2.215 31.130 28.738 0.294 0.000 1.367 247 Q HN 0.683 nan 8.270 nan 0.000 0.443 248 c N 2.757 121.557 118.600 0.333 0.000 2.657 248 c HA 0.033 4.603 4.570 0.000 0.000 0.404 248 c C 0.312 174.542 174.090 0.233 0.000 1.369 248 c CA 0.161 56.655 56.329 0.276 0.000 1.665 248 c CB -1.360 41.264 42.510 0.192 0.000 2.453 248 c HN 0.894 nan 8.230 nan 0.000 0.599 249 D N 1.737 122.265 120.400 0.214 0.000 3.059 249 D HA -0.246 4.394 4.640 0.000 0.000 0.220 249 D C 0.548 176.925 176.300 0.129 0.000 1.169 249 D CA 1.514 55.599 54.000 0.142 0.000 0.902 249 D CB -1.512 39.349 40.800 0.101 0.000 1.116 249 D HN 0.996 nan 8.370 nan 0.000 0.417 250 N N -0.485 118.316 118.700 0.168 0.000 2.756 250 N HA -0.247 4.493 4.740 0.000 0.000 0.248 250 N C -0.888 174.723 175.510 0.168 0.000 1.062 250 N CA 0.799 53.944 53.050 0.157 0.000 0.696 250 N CB -0.732 37.798 38.487 0.073 0.000 0.946 250 N HN 0.426 nan 8.380 nan 0.000 0.548 251 S N -0.740 115.090 115.700 0.216 0.000 2.552 251 S HA 0.389 4.859 4.470 0.000 0.000 0.314 251 S C 0.741 175.476 174.600 0.226 0.000 1.099 251 S CA -0.485 57.850 58.200 0.226 0.000 1.070 251 S CB 1.791 65.161 63.200 0.283 0.000 0.998 251 S HN 0.173 nan 8.310 nan 0.000 0.474 252 D N 3.383 123.872 120.400 0.148 0.000 2.723 252 D HA -0.269 4.372 4.640 0.000 0.000 0.208 252 D C 1.097 177.408 176.300 0.019 0.000 1.050 252 D CA 2.026 56.077 54.000 0.085 0.000 0.893 252 D CB -0.314 40.517 40.800 0.051 0.000 1.062 252 D HN 0.772 nan 8.370 nan 0.000 0.478 253 K N -0.439 119.903 120.400 -0.096 0.000 2.687 253 K HA 0.007 4.327 4.320 0.000 0.000 0.197 253 K C -0.152 175.915 176.600 -0.888 0.000 1.018 253 K CA 0.215 56.238 56.287 -0.440 0.000 1.035 253 K CB -0.328 31.837 32.500 -0.558 0.000 0.834 253 K HN 0.264 nan 8.250 nan 0.000 0.496 254 F N 0.790 120.792 119.950 0.087 0.000 2.627 254 F HA 0.180 4.707 4.527 0.000 0.000 0.344 254 F C -2.373 173.500 175.800 0.120 0.000 1.505 254 F CA -2.287 55.770 58.000 0.094 0.000 1.111 254 F CB 1.003 40.064 39.000 0.101 0.000 1.585 254 F HN -0.134 nan 8.300 nan 0.000 0.582 255 P HA 0.027 nan 4.420 nan 0.000 0.267 255 P C 1.121 178.558 177.300 0.228 0.000 1.205 255 P CA 0.295 63.546 63.100 0.251 0.000 0.765 255 P CB 2.096 34.014 31.700 0.365 0.000 0.828 256 V N 3.985 123.998 119.914 0.165 0.000 2.317 256 V HA -0.299 3.821 4.120 0.000 0.000 0.251 256 V C 2.352 178.503 176.094 0.094 0.000 1.065 256 V CA 2.554 64.890 62.300 0.060 0.000 1.049 256 V CB -2.052 29.651 31.823 -0.200 0.000 0.651 256 V HN 0.666 nan 8.190 nan 0.000 0.450 257 Y N 0.073 120.300 120.300 -0.122 0.000 2.556 257 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 257 Y C 1.840 177.727 175.900 -0.022 0.000 1.149 257 Y CA 0.915 58.953 58.100 -0.104 0.000 1.329 257 Y CB -0.222 38.147 38.460 -0.153 0.000 0.975 257 Y HN 0.069 nan 8.280 nan 0.000 0.561 258 K N 0.346 120.524 120.400 -0.369 0.000 2.399 258 K HA 0.039 4.359 4.320 0.000 0.000 0.204 258 K C -0.756 175.815 176.600 -0.048 0.000 1.023 258 K CA -0.486 55.582 56.287 -0.365 0.000 1.127 258 K CB -0.383 31.853 32.500 -0.439 0.000 0.856 258 K HN 0.358 nan 8.250 nan 0.000 0.514 259 Y N 3.060 123.319 120.300 -0.068 0.000 2.650 259 Y HA 0.025 4.575 4.550 0.000 0.000 0.331 259 Y C -1.482 174.413 175.900 -0.008 0.000 1.165 259 Y CA -1.979 56.122 58.100 0.002 0.000 1.473 259 Y CB 0.711 39.185 38.460 0.024 0.000 1.224 259 Y HN 0.000 nan 8.280 nan 0.000 0.533 260 P HA -0.045 nan 4.420 nan 0.000 0.215 260 P C 0.564 177.496 177.300 -0.612 0.000 1.153 260 P CA 2.133 64.974 63.100 -0.432 0.000 0.853 260 P CB -0.040 31.477 31.700 -0.306 0.000 0.788 261 G N 0.233 108.233 108.800 -1.334 0.000 2.350 261 G HA2 -0.303 3.657 3.960 0.000 0.000 0.298 261 G HA3 -0.303 3.657 3.960 0.000 0.000 0.298 261 G C -0.279 174.436 174.900 -0.309 0.000 1.037 261 G CA -0.091 44.552 45.100 -0.761 0.000 1.074 261 G HN 0.320 nan 8.290 nan 0.000 0.511 262 K N 0.081 120.311 120.400 -0.283 0.000 2.416 262 K HA 0.436 4.756 4.320 0.000 0.000 0.283 262 K C 1.361 177.926 176.600 -0.059 0.000 1.037 262 K CA 0.643 56.852 56.287 -0.131 0.000 0.995 262 K CB 0.640 33.079 32.500 -0.102 0.000 0.938 262 K HN 1.426 nan 8.250 nan 0.000 0.475 263 G N 2.424 111.201 108.800 -0.038 0.000 2.333 263 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 263 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 263 G C -0.186 174.720 174.900 0.010 0.000 1.059 263 G CA -0.358 44.736 45.100 -0.010 0.000 1.050 263 G HN 0.593 nan 8.290 nan 0.000 0.508 264 c N 0.001 118.609 118.600 0.013 0.000 2.493 264 c HA 0.710 5.280 4.570 0.000 0.000 0.326 264 c C -0.721 173.391 174.090 0.037 0.000 1.200 264 c CA -1.259 55.096 56.329 0.042 0.000 1.739 264 c CB 1.376 43.930 42.510 0.073 0.000 2.300 264 c HN 0.600 nan 8.230 nan 0.000 0.500 265 P HA 0.452 nan 4.420 nan 0.000 0.274 265 P C 0.106 177.432 177.300 0.043 0.000 1.264 265 P CA 0.819 63.941 63.100 0.036 0.000 0.795 265 P CB 0.212 31.934 31.700 0.037 0.000 1.064 266 T N 0.000 114.576 114.554 0.036 0.000 3.816 266 T HA 0.000 4.350 4.350 0.000 0.000 0.228 266 T CA 0.000 62.123 62.100 0.039 0.000 1.349 266 T CB 0.000 68.902 68.868 0.057 0.000 0.612 266 T HN 0.000 nan 8.240 nan 0.000 0.658